# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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data_Th(OTerMes)2Cl2DME

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H60 Cl2 O4 Th, 4(C7 H8)'
_chemical_formula_sum            'C80 H92 Cl2 O4 Th'
_chemical_formula_weight         1420.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.6655(8)
_cell_length_b                   21.3909(9)
_cell_length_c                   19.2081(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.480(5)
_cell_angle_gamma                90
_cell_volume                     7230.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    7931
_cell_measurement_theta_min      3.0763
_cell_measurement_theta_max      27.4247

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             2912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.0504
_exptl_crystal_size_mid          0.7301
_exptl_crystal_size_min          0.5409
_exptl_absorpt_coefficient_mu    2.183
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.663
_exptl_absorpt_correction_T_max  0.778
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1042
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            34187
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.083
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8282
_reflns_number_gt                6690
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrrugia, 1997)'
_computing_publication_material  MERCURY

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+2.8629P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8282
_refine_ls_number_parameters     378
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1123
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6874(2) -0.0704(2) 0.8555(2) 0.0330(10) Uani 1 1 d . . . . .
C2 C 0.7272(3) -0.0283(2) 0.9118(3) 0.0398(11) Uani 1 1 d . . . . .
C3 C 0.7916(3) -0.0507(3) 0.9671(3) 0.0535(14) Uani 1 1 d . . . . .
H3 H 0.8197 -0.0232 1.0054 0.064 Uiso 1 1 calc R U . . .
C4 C 0.8154(3) -0.1112(3) 0.9676(3) 0.0594(15) Uani 1 1 d . . . . .
H4 H 0.8588 -0.1255 1.0065 0.071 Uiso 1 1 calc R U . . .
C5 C 0.7765(3) -0.1516(3) 0.9118(3) 0.0481(12) Uani 1 1 d . . . . .
H5 H 0.7934 -0.1935 0.9125 0.058 Uiso 1 1 calc R U . . .
C6 C 0.7129(3) -0.1316(2) 0.8548(2) 0.0366(10) Uani 1 1 d . . . . .
C7 C 0.6748(3) -0.1757(2) 0.7921(2) 0.0374(10) Uani 1 1 d . . . . .
C8 C 0.6847(3) -0.1667(2) 0.7236(3) 0.0425(11) Uani 1 1 d . . . . .
C9 C 0.6537(3) -0.2096(3) 0.6669(3) 0.0508(13) Uani 1 1 d . . . . .
H9 H 0.6613 -0.2033 0.6209 0.061 Uiso 1 1 calc R U . . .
C10 C 0.6128(3) -0.2607(3) 0.6750(3) 0.0524(14) Uani 1 1 d . . . . .
C11 C 0.6033(3) -0.2689(3) 0.7432(3) 0.0506(13) Uani 1 1 d . . . . .
H11 H 0.5753 -0.3040 0.7501 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6335(3) -0.2273(2) 0.8023(3) 0.0437(11) Uani 1 1 d . . . . .
C13 C 0.7268(3) -0.1112(3) 0.7092(3) 0.0566(14) Uani 1 1 d . . . . .
H13A H 0.7317 -0.1151 0.6601 0.085 Uiso 1 1 calc R U . . .
H13B H 0.7775 -0.1094 0.7466 0.085 Uiso 1 1 calc R U . . .
H13C H 0.6989 -0.0729 0.7114 0.085 Uiso 1 1 calc R U . . .
C14 C 0.5790(4) -0.3064(3) 0.6129(3) 0.0743(19) Uani 1 1 d . . . . .
H14A H 0.5289 -0.2916 0.5819 0.111 Uiso 1 1 calc R U . . .
H14B H 0.5740 -0.3474 0.6334 0.111 Uiso 1 1 calc R U . . .
H14C H 0.6124 -0.3098 0.5830 0.111 Uiso 1 1 calc R U . . .
C15 C 0.6219(4) -0.2406(3) 0.8753(3) 0.0607(15) Uani 1 1 d . . . . .
H15A H 0.6713 -0.2408 0.9149 0.091 Uiso 1 1 calc R U . . .
H15B H 0.5975 -0.2815 0.8730 0.091 Uiso 1 1 calc R U . . .
H15C H 0.5896 -0.2081 0.8852 0.091 Uiso 1 1 calc R U . . .
C16 C 0.7055(3) 0.0387(2) 0.9121(3) 0.0379(11) Uani 1 1 d . . . . .
C17 C 0.7305(3) 0.0826(2) 0.8703(3) 0.0413(11) Uani 1 1 d . . . . .
C18 C 0.7157(3) 0.1459(3) 0.8762(3) 0.0475(12) Uani 1 1 d . . . . .
H18 H 0.7340 0.1754 0.8490 0.057 Uiso 1 1 calc R U . . .
C19 C 0.6754(3) 0.1674(3) 0.9201(3) 0.0499(13) Uani 1 1 d . . . . .
C20 C 0.6504(3) 0.1236(3) 0.9592(3) 0.0501(13) Uani 1 1 d . . . . .
H20 H 0.6222 0.1375 0.9893 0.060 Uiso 1 1 calc R U . . .
C21 C 0.6645(3) 0.0596(2) 0.9565(3) 0.0456(12) Uani 1 1 d . . . . .
C22 C 0.7742(4) 0.0619(3) 0.8217(4) 0.0661(17) Uani 1 1 d . . . . .
H22A H 0.7813 0.0975 0.7926 0.099 Uiso 1 1 calc R U . . .
H22B H 0.7461 0.0289 0.7885 0.099 Uiso 1 1 calc R U . . .
H22C H 0.8239 0.0459 0.8524 0.099 Uiso 1 1 calc R U . . .
C23 C 0.6594(4) 0.2361(3) 0.9245(4) 0.0672(17) Uani 1 1 d . . . . .
H23A H 0.7005 0.2607 0.9170 0.101 Uiso 1 1 calc R U . . .
H23B H 0.6559 0.2456 0.9732 0.101 Uiso 1 1 calc R U . . .
H23C H 0.6112 0.2468 0.8862 0.101 Uiso 1 1 calc R U . . .
C24 C 0.6379(4) 0.0152(3) 1.0032(3) 0.0674(17) Uani 1 1 d . . . . .
H24A H 0.6818 -0.0064 1.0375 0.101 Uiso 1 1 calc R U . . .
H24B H 0.6032 -0.0154 0.9714 0.101 Uiso 1 1 calc R U . . .
H24C H 0.6115 0.0386 1.0312 0.101 Uiso 1 1 calc R U . . .
C25 C 0.4352(5) 0.0524(3) 0.8590(5) 0.098(3) Uani 1 1 d . . . . .
H25A H 0.4537 0.0867 0.8943 0.147 Uiso 1 1 calc R U . . .
H25B H 0.4408 0.0127 0.8858 0.147 Uiso 1 1 calc R U . . .
H25C H 0.3815 0.0593 0.8304 0.147 Uiso 1 1 calc R U . . .
C26 C 0.4725(4) 0.1069(3) 0.7701(4) 0.0741(19) Uani 1 1 d . . . . .
H26A H 0.4828 0.1426 0.8048 0.089 Uiso 1 1 calc R U . . .
H26B H 0.4202 0.1113 0.7348 0.089 Uiso 1 1 calc R U . . .
C27 C 0.8987(6) -0.2224(5) 0.7832(5) 0.157(5) Uani 1 1 d D . . . .
H27A H 0.9260 -0.1847 0.8068 0.235 Uiso 1 1 calc R U . . .
H27B H 0.8504 -0.2104 0.7459 0.235 Uiso 1 1 calc R U . . .
H27C H 0.9297 -0.2455 0.7596 0.235 Uiso 1 1 calc R U . . .
C28 C 0.8838(3) -0.2618(2) 0.8389(2) 0.089(3) Uani 1 1 d DG . . . .
C29 C 0.9382(2) -0.2663(2) 0.9088(3) 0.077(2) Uani 1 1 d G . . . .
H29 H 0.9851 -0.2447 0.9195 0.093 Uiso 1 1 calc R U . . .
C30 C 0.9241(3) -0.3025(2) 0.96289(19) 0.0752(19) Uani 1 1 d G . . . .
H30 H 0.9613 -0.3056 1.0106 0.090 Uiso 1 1 calc R U . . .
C31 C 0.8555(3) -0.3342(2) 0.9472(3) 0.093(3) Uani 1 1 d G . . . .
H31 H 0.8458 -0.3589 0.9841 0.111 Uiso 1 1 calc R U . . .
C32 C 0.8010(2) -0.3297(2) 0.8773(3) 0.099(3) Uani 1 1 d G . . . .
H32 H 0.7542 -0.3514 0.8666 0.119 Uiso 1 1 calc R U . . .
C33 C 0.8152(3) -0.2935(2) 0.8232(2) 0.0664(18) Uani 1 1 d G . . . .
H33 H 0.7780 -0.2904 0.7755 0.080 Uiso 1 1 calc R U . . .
C34 C 0.8752(8) -0.0268(7) 1.1816(8) 0.206(2) Uani 1 1 d D U . . .
H34A H 0.8912 -0.0695 1.1757 0.309 Uiso 1 1 calc R U . . .
H34B H 0.8198 -0.0236 1.1599 0.309 Uiso 1 1 calc R U . . .
H34C H 0.8910 -0.0164 1.2342 0.309 Uiso 1 1 calc R U . . .
C35 C 0.9115(6) 0.0180(6) 1.1431(5) 0.205(2) Uani 1 1 d DG U . . .
C36 C 0.9783(7) -0.0037(4) 1.1346(5) 0.206(2) Uani 1 1 d G U . . .
H36 H 1.0004 -0.0417 1.1575 0.247 Uiso 1 1 calc R U . . .
C37 C 1.0127(5) 0.0301(6) 1.0927(6) 0.206(2) Uani 1 1 d G U . . .
H37 H 1.0584 0.0153 1.0869 0.247 Uiso 1 1 calc R U . . .
C38 C 0.9804(6) 0.0857(5) 1.0592(5) 0.205(2) Uani 1 1 d G U . . .
H38 H 1.0039 0.1088 1.0306 0.247 Uiso 1 1 calc R U . . .
C39 C 0.9136(6) 0.1074(4) 1.0677(5) 0.205(2) Uani 1 1 d G U . . .
H39 H 0.8915 0.1454 1.0448 0.246 Uiso 1 1 calc R U . . .
C40 C 0.8792(5) 0.0736(6) 1.1097(6) 0.205(2) Uani 1 1 d G U . . .
H40 H 0.8335 0.0884 1.1154 0.246 Uiso 1 1 calc R U . . .
Cl1 Cl 0.50535(8) -0.10518(7) 0.62754(7) 0.0545(3) Uani 1 1 d . . . . .
Th01 Th 0.5000 -0.04987(2) 0.7500 0.03271(9) Uani 1 2 d S T P . .
O1 O 0.62305(17) -0.05067(14) 0.80307(17) 0.0348(7) Uani 1 1 d . . . . .
O2 O 0.4790(2) 0.05026(15) 0.8095(2) 0.0483(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.352(5) . ?
C1 C6 1.394(6) . ?
C1 C2 1.414(7) . ?
C2 C3 1.397(7) . ?
C2 C16 1.490(7) . ?
C3 C4 1.368(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.509(6) . ?
C7 C12 1.397(7) . ?
C7 C8 1.401(6) . ?
C8 C9 1.395(7) . ?
C8 C13 1.499(7) . ?
C9 C10 1.371(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.390(8) . ?
C10 C14 1.508(8) . ?
C11 C12 1.403(7) . ?
C11 H11 0.9500 . ?
C12 C15 1.515(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(7) . ?
C16 C17 1.411(7) . ?
C17 C18 1.395(7) . ?
C17 C22 1.497(7) . ?
C18 C19 1.383(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.375(8) . ?
C19 C23 1.509(8) . ?
C20 C21 1.399(7) . ?
C20 H20 0.9500 . ?
C21 C24 1.501(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.447(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O2 1.412(7) . ?
C26 C26 1.478(13) 2_656 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.461(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.3900 . ?
C28 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C35 1.502(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3900 . ?
C35 C40 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38 0.9500 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
Cl1 Th01 2.6645(13) . ?
Th01 O1 2.180(3) 2_656 ?
Th01 O1 2.180(3) . ?
Th01 O2 2.519(3) 2_656 ?
Th01 O2 2.519(3) . ?
Th01 Cl1 2.6645(13) 2_656 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 120.5(4) . . ?
O1 C1 C2 118.7(4) . . ?
C6 C1 C2 120.8(4) . . ?
C3 C2 C1 117.5(5) . . ?
C3 C2 C16 119.6(4) . . ?
C1 C2 C16 122.8(4) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 120.1(5) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.7(5) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.1(4) . . ?
C5 C6 C7 119.2(4) . . ?
C1 C6 C7 121.6(4) . . ?
C12 C7 C8 119.5(4) . . ?
C12 C7 C6 121.2(4) . . ?
C8 C7 C6 119.2(4) . . ?
C9 C8 C7 119.5(5) . . ?
C9 C8 C13 118.9(5) . . ?
C7 C8 C13 121.7(5) . . ?
C10 C9 C8 122.6(5) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 117.2(5) . . ?
C9 C10 C14 121.9(5) . . ?
C11 C10 C14 120.9(6) . . ?
C10 C11 C12 122.7(5) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C7 C12 C11 118.6(5) . . ?
C7 C12 C15 122.2(5) . . ?
C11 C12 C15 119.2(5) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.1(5) . . ?
C21 C16 C2 121.0(5) . . ?
C17 C16 C2 119.7(4) . . ?
C18 C17 C16 119.2(5) . . ?
C18 C17 C22 120.0(5) . . ?
C16 C17 C22 120.7(5) . . ?
C19 C18 C17 122.3(5) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 117.4(5) . . ?
C20 C19 C23 121.5(5) . . ?
C18 C19 C23 121.1(5) . . ?
C19 C20 C21 122.9(5) . . ?
C19 C20 H20 118.6 . . ?
C21 C20 H20 118.6 . . ?
C16 C21 C20 119.1(5) . . ?
C16 C21 C24 121.4(5) . . ?
C20 C21 C24 119.5(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 H25A 109.5 . . ?
O2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C26 109.2(4) . 2_656 ?
O2 C26 H26A 109.8 . . ?
C26 C26 H26A 109.8 2_656 . ?
O2 C26 H26B 109.8 . . ?
C26 C26 H26B 109.8 2_656 . ?
H26A C26 H26B 108.3 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 C29 119.3(6) . . ?
C27 C28 C33 120.6(6) . . ?
C29 C28 C33 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C28 120.0 . . ?
C32 C33 H33 120.0 . . ?
C28 C33 H33 120.0 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 120.0 . . ?
C36 C35 C34 114.5(11) . . ?
C40 C35 C34 125.1(11) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C35 120.0 . . ?
C39 C40 H40 120.0 . . ?
C35 C40 H40 120.0 . . ?
O1 Th01 O1 179.10(15) 2_656 . ?
O1 Th01 O2 95.35(12) 2_656 2_656 ?
O1 Th01 O2 85.41(12) . 2_656 ?
O1 Th01 O2 85.41(12) 2_656 . ?
O1 Th01 O2 95.35(12) . . ?
O2 Th01 O2 63.51(17) 2_656 . ?
O1 Th01 Cl1 93.76(9) 2_656 2_656 ?
O1 Th01 Cl1 85.84(9) . 2_656 ?
O2 Th01 Cl1 146.65(9) 2_656 2_656 ?
O2 Th01 Cl1 85.40(9) . 2_656 ?
O1 Th01 Cl1 85.84(9) 2_656 . ?
O1 Th01 Cl1 93.76(9) . . ?
O2 Th01 Cl1 85.40(9) 2_656 . ?
O2 Th01 Cl1 146.65(9) . . ?
Cl1 Th01 Cl1 127.27(7) 2_656 . ?
C1 O1 Th01 152.5(3) . . ?
C26 O2 C25 111.0(5) . . ?
C26 O2 Th01 119.1(3) . . ?
C25 O2 Th01 122.2(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.2(5) . . . . ?
C6 C1 C2 C3 -1.2(7) . . . . ?
O1 C1 C2 C16 -6.1(7) . . . . ?
C6 C1 C2 C16 175.5(4) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C16 C2 C3 C4 -177.5(6) . . . . ?
C2 C3 C4 C5 1.4(10) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C1 -1.6(8) . . . . ?
C4 C5 C6 C7 176.0(5) . . . . ?
O1 C1 C6 C5 -176.0(4) . . . . ?
C2 C1 C6 C5 2.3(7) . . . . ?
O1 C1 C6 C7 6.4(7) . . . . ?
C2 C1 C6 C7 -175.3(4) . . . . ?
C5 C6 C7 C12 71.3(6) . . . . ?
C1 C6 C7 C12 -111.1(5) . . . . ?
C5 C6 C7 C8 -105.2(5) . . . . ?
C1 C6 C7 C8 72.4(6) . . . . ?
C12 C7 C8 C9 -0.7(7) . . . . ?
C6 C7 C8 C9 175.9(4) . . . . ?
C12 C7 C8 C13 178.4(5) . . . . ?
C6 C7 C8 C13 -5.0(7) . . . . ?
C7 C8 C9 C10 0.8(8) . . . . ?
C13 C8 C9 C10 -178.4(5) . . . . ?
C8 C9 C10 C11 -0.5(8) . . . . ?
C8 C9 C10 C14 179.4(5) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C14 C10 C11 C12 -179.7(5) . . . . ?
C8 C7 C12 C11 0.4(7) . . . . ?
C6 C7 C12 C11 -176.1(4) . . . . ?
C8 C7 C12 C15 178.8(5) . . . . ?
C6 C7 C12 C15 2.3(7) . . . . ?
C10 C11 C12 C7 -0.1(7) . . . . ?
C10 C11 C12 C15 -178.6(5) . . . . ?
C3 C2 C16 C21 -82.2(7) . . . . ?
C1 C2 C16 C21 101.1(6) . . . . ?
C3 C2 C16 C17 93.9(6) . . . . ?
C1 C2 C16 C17 -82.8(6) . . . . ?
C21 C16 C17 C18 2.0(7) . . . . ?
C2 C16 C17 C18 -174.2(4) . . . . ?
C21 C16 C17 C22 -179.7(5) . . . . ?
C2 C16 C17 C22 4.1(7) . . . . ?
C16 C17 C18 C19 -1.8(7) . . . . ?
C22 C17 C18 C19 179.9(5) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C17 C18 C19 C23 -179.1(5) . . . . ?
C18 C19 C20 C21 0.6(8) . . . . ?
C23 C19 C20 C21 -179.8(5) . . . . ?
C17 C16 C21 C20 -0.9(7) . . . . ?
C2 C16 C21 C20 175.2(5) . . . . ?
C17 C16 C21 C24 -178.7(5) . . . . ?
C2 C16 C21 C24 -2.7(8) . . . . ?
C19 C20 C21 C16 -0.4(8) . . . . ?
C19 C20 C21 C24 177.5(5) . . . . ?
C27 C28 C29 C30 178.5(5) . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C28 0.0 . . . . ?
C27 C28 C33 C32 -178.5(5) . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C40 C35 C36 C37 0.0 . . . . ?
C34 C35 C36 C37 172.7(10) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C39 C40 C35 0.0 . . . . ?
C36 C35 C40 C39 0.0 . . . . ?
C34 C35 C40 C39 -171.9(12) . . . . ?
C6 C1 O1 Th01 69.9(8) . . . . ?
C2 C1 O1 Th01 -108.5(6) . . . . ?
C26 C26 O2 C25 170.7(7) 2_656 . . . ?
C26 C26 O2 Th01 -39.4(8) 2_656 . . . ?

_refine_diff_density_max         1.697
_refine_diff_density_min         -0.883
_refine_diff_density_rms         0.116

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1019326'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_shelx

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H68 B2 O4 Th, C7 H8'
_chemical_formula_sum            'C59 H76 B2 O4 Th'
_chemical_formula_weight         1102.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -4.1491 12.3296 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.3108(2)
_cell_length_b                   12.9109(3)
_cell_length_c                   12.9173(2)
_cell_angle_alpha                99.860(2)
_cell_angle_beta                 98.224(2)
_cell_angle_gamma                98.203(2)
_cell_volume                     1331.50(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    17770
_cell_measurement_theta_min      4.4450
_cell_measurement_theta_max      76.0660


_exptl_crystal_description       plates
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_F_000             562
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.0821
_exptl_crystal_size_mid          0.0415
_exptl_crystal_size_min          0.0239
_exptl_absorpt_coefficient_mu    9.362
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       '/w scans'
_diffrn_detector_area_resol_mean 5.1574
_diffrn_reflns_number            22296
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.525
_diffrn_reflns_theta_max         76.208
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_point_group_measured_fraction_full 0.777
_reflns_number_total             8365
_reflns_number_gt                8360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.512
_reflns_Friedel_fraction_max     0.508
_reflns_Friedel_fraction_full    0.554
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SIR-92 (Siemans, 1995)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'


_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+1.2367P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8365
_refine_ls_number_parameters     644
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0274
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0635
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.072
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0342(8) 0.2866(5) 0.9450(5) 0.0164(12) Uani 1 1 d . . . . .
C2 C 0.0435(8) 0.3177(5) 1.0524(5) 0.0189(13) Uani 1 1 d . . . . .
C3 C 0.0345(10) 0.2439(6) 1.1194(5) 0.0269(15) Uani 1 1 d . . . . .
H3 H 0.0906 0.2646 1.1910 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0531(11) 0.1419(6) 1.0850(6) 0.0310(16) Uani 1 1 d . . . . .
H4 H -0.0598 0.0931 1.1322 0.037 Uiso 1 1 calc R U . . .
C5 C -0.1315(9) 0.1124(6) 0.9795(5) 0.0259(14) Uani 1 1 d . . . . .
H5 H -0.1925 0.0422 0.9549 0.031 Uiso 1 1 calc R U . . .
C6 C -0.1241(8) 0.1818(5) 0.9085(5) 0.0196(13) Uani 1 1 d . . . . .
C7 C -0.2119(13) 0.1383(8) 0.7956(9) 0.021(2) Uani 1 1 d . . . . .
C8 C -0.1243(9) 0.0991(5) 0.7178(6) 0.0209(13) Uani 1 1 d . . . . .
C9 C -0.2125(14) 0.0450(9) 0.6175(9) 0.021(2) Uani 1 1 d . . . . .
H9 H -0.1533 0.0213 0.5629 0.025 Uiso 1 1 calc R U . . .
C10 C -0.3837(9) 0.0254(6) 0.5961(6) 0.0256(15) Uani 1 1 d . . . . .
C11 C -0.4672(9) 0.0661(7) 0.6742(6) 0.0320(16) Uani 1 1 d . . . . .
H11 H -0.5843 0.0555 0.6596 0.038 Uiso 1 1 calc R U . . .
C12 C -0.3845(9) 0.1225(7) 0.7743(6) 0.0292(16) Uani 1 1 d . . . . .
C13 C 0.0598(11) 0.1097(7) 0.7411(8) 0.0225(19) Uani 1 1 d . . . . .
H13A H 0.1073 0.1807 0.7838 0.034 Uiso 1 1 calc R U . . .
H13B H 0.1027 0.1003 0.6739 0.034 Uiso 1 1 calc R U . . .
H13C H 0.0898 0.0551 0.7809 0.034 Uiso 1 1 calc R U . . .
C14 C -0.4732(11) -0.0376(7) 0.4894(6) 0.0373(18) Uani 1 1 d . . . . .
H14A H -0.5889 -0.0615 0.4940 0.056 Uiso 1 1 calc R U . . .
H14B H -0.4212 -0.0998 0.4690 0.056 Uiso 1 1 calc R U . . .
H14C H -0.4679 0.0074 0.4357 0.056 Uiso 1 1 calc R U . . .
C15 C -0.4856(11) 0.1629(11) 0.8560(8) 0.056(3) Uani 1 1 d . . . . .
H15A H -0.5903 0.1761 0.8195 0.085 Uiso 1 1 calc R U . . .
H15B H -0.4243 0.2295 0.9016 0.085 Uiso 1 1 calc R U . . .
H15C H -0.5076 0.1094 0.8999 0.085 Uiso 1 1 calc R U . . .
C16 C 0.1339(8) 0.4279(5) 1.0986(5) 0.0196(13) Uani 1 1 d . . . . .
C17 C 0.0446(12) 0.5052(7) 1.1402(7) 0.0225(19) Uani 1 1 d . . . . .
C18 C 0.1312(10) 0.6054(6) 1.1929(6) 0.0293(16) Uani 1 1 d . . . . .
H18 H 0.0717 0.6582 1.2210 0.035 Uiso 1 1 calc R U . . .
C19 C 0.3019(17) 0.6300(10) 1.2055(11) 0.033(3) Uani 1 1 d . . . . .
C20 C 0.3874(10) 0.5513(7) 1.1649(7) 0.0355(18) Uani 1 1 d . . . . .
H20 H 0.5045 0.5658 1.1748 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3032(14) 0.4516(9) 1.1101(9) 0.024(2) Uani 1 1 d . . . . .
C22 C -0.1383(9) 0.4781(6) 1.1321(6) 0.0286(15) Uani 1 1 d . . . . .
H22A H -0.1809 0.5415 1.1623 0.043 Uiso 1 1 calc R U . . .
H22B H -0.1644 0.4213 1.1716 0.043 Uiso 1 1 calc R U . . .
H22C H -0.1895 0.4537 1.0569 0.043 Uiso 1 1 calc R U . . .
C23 C 0.3913(14) 0.7387(8) 1.2617(10) 0.058(3) Uani 1 1 d . . . . .
H23A H 0.3901 0.7876 1.2114 0.087 Uiso 1 1 calc R U . . .
H23B H 0.5057 0.7345 1.2896 0.087 Uiso 1 1 calc R U . . .
H23C H 0.3365 0.7651 1.3207 0.087 Uiso 1 1 calc R U . . .
C24 C 0.4023(10) 0.3698(7) 1.0633(7) 0.0364(18) Uani 1 1 d . . . . .
H24A H 0.3677 0.3014 1.0836 0.055 Uiso 1 1 calc R U . . .
H24B H 0.5201 0.3949 1.0909 0.055 Uiso 1 1 calc R U . . .
H24C H 0.3827 0.3606 0.9854 0.055 Uiso 1 1 calc R U . . .
C25 C -0.0342(8) 0.6423(5) 0.5897(5) 0.0181(12) Uani 1 1 d . . . . .
C26 C 0.0438(8) 0.7490(5) 0.6206(5) 0.0186(12) Uani 1 1 d . . . . .
C27 C 0.0341(10) 0.8170(6) 0.5471(6) 0.0274(15) Uani 1 1 d . . . . .
H27 H 0.0882 0.8891 0.5684 0.033 Uiso 1 1 calc R U . . .
C28 C -0.0520(11) 0.7818(6) 0.4443(6) 0.0306(16) Uani 1 1 d . . . . .
H28 H -0.0568 0.8287 0.3952 0.037 Uiso 1 1 calc R U . . .
C29 C -0.1312(9) 0.6766(6) 0.4147(5) 0.0248(14) Uani 1 1 d . . . . .
H29 H -0.1919 0.6521 0.3444 0.030 Uiso 1 1 calc R U . . .
C30 C -0.1248(8) 0.6050(5) 0.4848(5) 0.0204(13) Uani 1 1 d . . . . .
C31 C -0.2143(15) 0.4936(9) 0.4392(9) 0.024(2) Uani 1 1 d . . . . .
C32 C -0.1240(9) 0.4142(6) 0.4019(5) 0.0206(13) Uani 1 1 d . . . . .
C33 C -0.2111(15) 0.3156(9) 0.3464(10) 0.023(2) Uani 1 1 d . . . . .
H33 H -0.1518 0.2620 0.3200 0.028 Uiso 1 1 calc R U . . .
C34 C -0.3826(9) 0.2932(6) 0.3284(5) 0.0255(14) Uani 1 1 d . . . . .
C35 C -0.4678(10) 0.3713(6) 0.3687(7) 0.0330(17) Uani 1 1 d . . . . .
H35 H -0.5850 0.3564 0.3575 0.040 Uiso 1 1 calc R U . . .
C36 C -0.3849(10) 0.4721(6) 0.4257(6) 0.0293(15) Uani 1 1 d . . . . .
C37 C 0.0602(12) 0.4385(7) 0.4119(8) 0.0223(19) Uani 1 1 d . . . . .
H37A H 0.1031 0.3718 0.3960 0.033 Uiso 1 1 calc R U . . .
H37B H 0.1085 0.4758 0.4847 0.033 Uiso 1 1 calc R U . . .
H37C H 0.0892 0.4838 0.3614 0.033 Uiso 1 1 calc R U . . .
C38 C -0.4729(11) 0.1867(6) 0.2658(7) 0.0384(18) Uani 1 1 d . . . . .
H38A H -0.4160 0.1631 0.2069 0.058 Uiso 1 1 calc R U . . .
H38B H -0.5860 0.1932 0.2371 0.058 Uiso 1 1 calc R U . . .
H38C H -0.4758 0.1344 0.3126 0.058 Uiso 1 1 calc R U . . .
C39 C -0.4851(11) 0.5540(8) 0.4668(11) 0.057(3) Uani 1 1 d . . . . .
H39A H -0.4107 0.6186 0.5070 0.086 Uiso 1 1 calc R U . . .
H39B H -0.5552 0.5249 0.5135 0.086 Uiso 1 1 calc R U . . .
H39C H -0.5544 0.5717 0.4065 0.086 Uiso 1 1 calc R U . . .
C40 C 0.1340(9) 0.7963(5) 0.7307(5) 0.0209(13) Uani 1 1 d . . . . .
C41 C 0.0449(12) 0.8384(7) 0.8072(8) 0.0226(19) Uani 1 1 d . . . . .
C42 C 0.1322(11) 0.8905(6) 0.9090(6) 0.0303(16) Uani 1 1 d . . . . .
H42 H 0.0734 0.9170 0.9628 0.036 Uiso 1 1 calc R U . . .
C43 C 0.3017(17) 0.9032(11) 0.9313(11) 0.035(3) Uani 1 1 d . . . . .
C44 C 0.3871(10) 0.8616(7) 0.8546(7) 0.0344(18) Uani 1 1 d . . . . .
H44 H 0.5038 0.8693 0.8708 0.041 Uiso 1 1 calc R U . . .
C45 C 0.3041(13) 0.8082(8) 0.7532(9) 0.023(2) Uani 1 1 d . . . . .
C46 C -0.1384(9) 0.8293(6) 0.7810(6) 0.0283(15) Uani 1 1 d . . . . .
H46A H -0.1799 0.8621 0.8438 0.042 Uiso 1 1 calc R U . . .
H46B H -0.1891 0.7538 0.7600 0.042 Uiso 1 1 calc R U . . .
H46C H -0.1663 0.8660 0.7222 0.042 Uiso 1 1 calc R U . . .
C47 C 0.3929(14) 0.9588(10) 1.0421(8) 0.059(3) Uani 1 1 d . . . . .
H47A H 0.3394 1.0184 1.0690 0.088 Uiso 1 1 calc R U . . .
H47B H 0.5077 0.9859 1.0382 0.088 Uiso 1 1 calc R U . . .
H47C H 0.3902 0.9079 1.0903 0.088 Uiso 1 1 calc R U . . .
C48 C 0.4022(10) 0.7611(8) 0.6726(7) 0.0372(18) Uani 1 1 d . . . . .
H48A H 0.3827 0.7912 0.6082 0.056 Uiso 1 1 calc R U . . .
H48B H 0.3674 0.6834 0.6542 0.056 Uiso 1 1 calc R U . . .
H48C H 0.5200 0.7779 0.7031 0.056 Uiso 1 1 calc R U . . .
C49 C -0.1671(17) 0.6540(10) 0.9582(9) 0.039(3) Uani 1 1 d . . . . .
H49A H -0.0490 0.6800 0.9839 0.058 Uiso 1 1 calc R U . . .
H49B H -0.2193 0.7119 0.9359 0.058 Uiso 1 1 calc R U . . .
H49C H -0.2183 0.6296 1.0155 0.058 Uiso 1 1 calc R U . . .
C50 C -0.3602(11) 0.5291(10) 0.8314(10) 0.060(3) Uani 1 1 d . . . . .
H50A H -0.4023 0.5654 0.7742 0.072 Uiso 1 1 calc DR U . A 1
H50B H -0.4243 0.5411 0.8901 0.072 Uiso 1 1 calc DR U . A 1
C51A C -0.3721(19) 0.4039(13) 0.7865(13) 0.032(4) Uani 0.50(2) 1 d . . P B 1
H51A H -0.3277 0.3675 0.8431 0.039 Uiso 0.50(2) 1 calc DR U P B 1
H51B H -0.4876 0.3694 0.7568 0.039 Uiso 0.75(3) 1 calc DR U P B 1
C51B C -0.397(3) 0.4555(15) 0.6897(16) 0.096(13) Uani 0.50(2) 1 d . . P B 2
H51C H -0.5058 0.4082 0.6687 0.115 Uiso 0.50(2) 1 calc DR U P B 2
H51D H -0.3824 0.5035 0.6384 0.115 Uiso 0.50(2) 1 calc DR U P B 2
C52 C -0.3244(14) 0.3121(9) 0.6165(9) 0.031(2) Uani 1 1 d . . . . .
H52A H -0.2502 0.3169 0.5643 0.047 Uiso 1 1 calc R U . . .
H52B H -0.3208 0.2456 0.6430 0.047 Uiso 1 1 calc R U . . .
H52C H -0.4373 0.3130 0.5824 0.047 Uiso 1 1 calc R U . . .
C60 C 0.1116(12) 0.9673(7) 0.2702(7) 0.0320(17) Uani 1 1 d . . . . .
H60 H 0.2280 0.9734 0.2766 0.038 Uiso 1 1 calc R U . . .
C61 C 0.0098(15) 0.8894(8) 0.1920(8) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.0572 0.8428 0.1447 0.037 Uiso 1 1 calc R U . . .
C62 C -0.1585(12) 0.8785(7) 0.1817(6) 0.0347(18) Uani 1 1 d . . . . .
H62 H -0.2272 0.8240 0.1284 0.042 Uiso 1 1 calc R U . . .
C63 C -0.2281(10) 0.9483(6) 0.2505(6) 0.0307(15) Uani 1 1 d . . . . .
H63 H -0.3446 0.9420 0.2434 0.037 Uiso 1 1 calc R U . . .
C64 C -0.1269(11) 1.0266(6) 0.3289(6) 0.0283(15) Uani 1 1 d . . . . .
H64 H -0.1750 1.0735 0.3755 0.034 Uiso 1 1 calc R U . . .
C65 C 0.0430(14) 1.0375(8) 0.3404(8) 0.026(2) Uani 1 1 d . . . . .
C66 C 0.1525(12) 1.1226(8) 0.4260(7) 0.0391(19) Uani 1 1 d . . . . .
H66A H 0.2155 1.1741 0.3928 0.059 Uiso 1 1 calc R U . . .
H66B H 0.2289 1.0897 0.4698 0.059 Uiso 1 1 calc R U . . .
H66C H 0.0845 1.1595 0.4710 0.059 Uiso 1 1 calc R U . . .
O1 O -0.0246(7) 0.3580(4) 0.8786(4) 0.0194(9) Uani 1 1 d . . . . .
O2 O -0.0251(7) 0.5758(4) 0.6608(4) 0.0205(9) Uani 1 1 d . . . . .
O3 O -0.1886(9) 0.5671(6) 0.8692(6) 0.0418(19) Uani 1 1 d . . . . .
O4 O -0.2724(6) 0.4021(4) 0.7047(4) 0.0255(10) Uani 1 1 d . . . . .
Th1 Th 0.02454(2) 0.47728(2) 0.78004(2) 0.01590(6) Uani 1 1 d . . . . .
B1 B 0.2824(12) 0.6013(8) 0.9041(8) 0.0281(17) Uani 1 1 d D . . . .
B2 B 0.1968(13) 0.3585(9) 0.6626(9) 0.027(2) Uani 1 1 d D . . . .
H01B H 0.271(9) 0.4958(15) 0.889(6) 0.032 Uiso 1 1 d D U . . .
H07B H 0.035(3) 0.330(5) 0.630(5) 0.032 Uiso 1 1 d D U . . .
H02B H 0.134(5) 0.610(6) 0.928(6) 0.032 Uiso 1 1 d D U . . .
H03B H 0.255(9) 0.611(6) 0.803(2) 0.032 Uiso 1 1 d D U . . .
H06B H 0.202(9) 0.352(5) 0.7644(18) 0.032 Uiso 1 1 d D U . . .
H08B H 0.265(11) 0.304(8) 0.615(8) 0.00(2) Uiso 1 1 d . . . . .
H04B H 0.374(13) 0.652(9) 0.975(8) 0.01(3) Uiso 1 1 d . . . . .
H05B H 0.207(8) 0.4634(14) 0.671(5) 0.011 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.365(8) . ?
C1 C2 1.407(9) . ?
C1 C6 1.416(9) . ?
C2 C3 1.394(10) . ?
C2 C16 1.491(9) . ?
C3 C4 1.376(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.389(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.508(13) . ?
C7 C8 1.391(12) . ?
C7 C12 1.400(13) . ?
C8 C9 1.406(14) . ?
C8 C13 1.498(11) . ?
C9 C10 1.388(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.377(11) . ?
C10 C14 1.505(10) . ?
C11 C12 1.398(11) . ?
C11 H11 0.9500 . ?
C12 C15 1.510(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.377(13) . ?
C16 C17 1.407(11) . ?
C17 C18 1.395(12) . ?
C17 C22 1.495(12) . ?
C18 C19 1.389(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.394(15) . ?
C19 C23 1.499(15) . ?
C20 C21 1.391(14) . ?
C20 H20 0.9500 . ?
C21 C24 1.527(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.362(8) . ?
C25 C26 1.400(9) . ?
C25 C30 1.420(9) . ?
C26 C27 1.400(10) . ?
C26 C40 1.492(9) . ?
C27 C28 1.382(10) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.499(14) . ?
C31 C36 1.385(14) . ?
C31 C32 1.415(12) . ?
C32 C33 1.391(14) . ?
C32 C37 1.500(11) . ?
C33 C34 1.390(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(11) . ?
C34 C38 1.503(10) . ?
C35 C36 1.408(10) . ?
C35 H35 0.9500 . ?
C36 C39 1.509(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.383(13) . ?
C40 C41 1.401(11) . ?
C41 C42 1.412(13) . ?
C41 C46 1.495(12) . ?
C42 C43 1.376(17) . ?
C42 H42 0.9500 . ?
C43 C44 1.379(15) . ?
C43 C47 1.523(16) . ?
C44 C45 1.401(15) . ?
C44 H44 0.9500 . ?
C45 C48 1.512(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O3 1.433(13) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O3 1.426(12) . ?
C50 C51A 1.61(2) . ?
C50 C51B 1.873(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51A O4 1.433(16) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C51B O4 1.33(2) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52 O4 1.448(13) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C60 C61 1.383(13) . ?
C60 C65 1.408(13) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.399(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.384(11) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(15) . ?
C64 H64 0.9500 . ?
C65 C66 1.507(13) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1 Th1 2.190(4) . ?
O2 Th1 2.191(5) . ?
O3 Th1 2.553(7) . ?
O4 Th1 2.507(5) . ?
Th1 H01B 2.27(8) . ?
Th1 H07B 2.50(8) . ?
Th1 H02B 2.31(8) . ?
Th1 H03B 2.33(8) . ?
Th1 H06B 2.34(8) . ?
Th1 H05B 2.21(7) . ?
B1 H01B 1.330(13) . ?
B1 H02B 1.323(13) . ?
B1 H03B 1.327(13) . ?
B1 H04B 1.15(10) . ?
B2 H07B 1.327(13) . ?
B2 H06B 1.326(13) . ?
B2 H08B 1.12(10) . ?
B2 H05B 1.329(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 119.8(6) . . ?
O1 C1 C6 121.1(6) . . ?
C2 C1 C6 119.0(6) . . ?
C3 C2 C1 119.4(6) . . ?
C3 C2 C16 118.1(6) . . ?
C1 C2 C16 122.5(6) . . ?
C4 C3 C2 122.1(6) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 122.3(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C5 C6 C1 119.0(6) . . ?
C5 C6 C7 116.7(7) . . ?
C1 C6 C7 124.3(7) . . ?
C8 C7 C12 120.4(9) . . ?
C8 C7 C6 119.9(9) . . ?
C12 C7 C6 118.9(8) . . ?
C7 C8 C9 118.7(8) . . ?
C7 C8 C13 121.1(8) . . ?
C9 C8 C13 120.2(8) . . ?
C10 C9 C8 121.8(9) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C11 C10 C9 118.2(7) . . ?
C11 C10 C14 121.8(7) . . ?
C9 C10 C14 120.0(8) . . ?
C10 C11 C12 121.9(7) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C7 119.0(8) . . ?
C11 C12 C15 118.5(7) . . ?
C7 C12 C15 122.5(8) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.1(8) . . ?
C21 C16 C2 121.1(7) . . ?
C17 C16 C2 118.5(7) . . ?
C18 C17 C16 118.6(8) . . ?
C18 C17 C22 121.1(8) . . ?
C16 C17 C22 120.2(8) . . ?
C19 C18 C17 121.8(9) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C18 C19 C20 118.4(10) . . ?
C18 C19 C23 120.5(10) . . ?
C20 C19 C23 121.1(11) . . ?
C19 C20 C21 120.7(10) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C20 120.3(9) . . ?
C16 C21 C24 121.0(9) . . ?
C20 C21 C24 118.6(9) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C26 119.9(6) . . ?
O2 C25 C30 120.6(6) . . ?
C26 C25 C30 119.4(6) . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 C40 123.0(6) . . ?
C27 C26 C40 117.3(6) . . ?
C28 C27 C26 121.7(7) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C27 C28 C29 118.4(7) . . ?
C27 C28 H28 120.8 . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C30 122.2(6) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 118.5(6) . . ?
C29 C30 C31 115.3(7) . . ?
C25 C30 C31 126.1(7) . . ?
C36 C31 C32 120.9(10) . . ?
C36 C31 C30 119.7(9) . . ?
C32 C31 C30 119.2(9) . . ?
C33 C32 C31 118.4(8) . . ?
C33 C32 C37 120.3(8) . . ?
C31 C32 C37 121.1(8) . . ?
C34 C33 C32 121.9(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C35 C34 C33 118.6(7) . . ?
C35 C34 C38 120.9(7) . . ?
C33 C34 C38 120.5(8) . . ?
C34 C35 C36 121.5(7) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C35 118.7(8) . . ?
C31 C36 C39 122.4(8) . . ?
C35 C36 C39 118.9(7) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 120.8(8) . . ?
C45 C40 C26 120.3(7) . . ?
C41 C40 C26 118.5(7) . . ?
C40 C41 C42 118.5(8) . . ?
C40 C41 C46 120.6(8) . . ?
C42 C41 C46 120.9(8) . . ?
C43 C42 C41 120.8(9) . . ?
C43 C42 H42 119.6 . . ?
C41 C42 H42 119.6 . . ?
C42 C43 C44 119.8(11) . . ?
C42 C43 C47 119.8(10) . . ?
C44 C43 C47 120.4(12) . . ?
C43 C44 C45 120.9(10) . . ?
C43 C44 H44 119.5 . . ?
C45 C44 H44 119.5 . . ?
C40 C45 C44 119.2(9) . . ?
C40 C45 C48 121.6(9) . . ?
C44 C45 C48 119.2(9) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O3 C49 H49A 109.5 . . ?
O3 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O3 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O3 C50 C51A 104.5(9) . . ?
O3 C50 C51B 110.9(10) . . ?
O3 C50 H50A 110.9 . . ?
C51A C50 H50A 110.9 . . ?
O3 C50 H50B 110.9 . . ?
C51A C50 H50B 110.9 . . ?
H50A C50 H50B 108.9 . . ?
O4 C51A C50 103.0(11) . . ?
O4 C51A H51A 111.2 . . ?
C50 C51A H51A 111.2 . . ?
O4 C51A H51B 111.2 . . ?
C50 C51A H51B 111.2 . . ?
H51A C51A H51B 109.1 . . ?
O4 C51B C50 94.3(13) . . ?
O4 C51B H51C 112.9 . . ?
C50 C51B H51C 112.9 . . ?
O4 C51B H51D 112.8 . . ?
C50 C51B H51D 112.8 . . ?
H51C C51B H51D 110.3 . . ?
O4 C52 H52A 109.5 . . ?
O4 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O4 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C61 C60 C65 120.1(10) . . ?
C61 C60 H60 120.0 . . ?
C65 C60 H60 120.0 . . ?
C62 C61 C60 121.0(9) . . ?
C62 C61 H61 119.5 . . ?
C60 C61 H61 119.5 . . ?
C61 C62 C63 119.4(8) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 119.9(8) . . ?
C64 C63 H63 120.0 . . ?
C62 C63 H63 120.0 . . ?
C65 C64 C63 121.0(9) . . ?
C65 C64 H64 119.5 . . ?
C63 C64 H64 119.5 . . ?
C64 C65 C60 118.5(10) . . ?
C64 C65 C66 120.8(10) . . ?
C60 C65 C66 120.6(9) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1 O1 Th1 172.7(5) . . ?
C25 O2 Th1 172.4(5) . . ?
C49 O3 C50 109.7(8) . . ?
C49 O3 Th1 130.5(7) . . ?
C50 O3 Th1 119.9(6) . . ?
C51A O4 C52 114.6(9) . . ?
C51B O4 C52 100.3(9) . . ?
C51A O4 Th1 111.6(7) . . ?
C51B O4 Th1 127.7(8) . . ?
C52 O4 Th1 123.2(6) . . ?
O1 Th1 O2 158.51(16) . . ?
O1 Th1 O4 79.39(19) . . ?
O2 Th1 O4 79.20(18) . . ?
O1 Th1 O3 84.6(2) . . ?
O2 Th1 O3 84.3(2) . . ?
O4 Th1 O3 63.7(2) . . ?
O1 Th1 H01B 77.5(12) . . ?
O2 Th1 H01B 123.9(12) . . ?
O4 Th1 H01B 156.9(12) . . ?
O3 Th1 H01B 113.6(15) . . ?
O1 Th1 H07B 88.9(14) . . ?
O2 Th1 H07B 87.6(14) . . ?
O4 Th1 H07B 75.7(5) . . ?
O3 Th1 H07B 139.4(5) . . ?
H01B Th1 H07B 103.9(13) . . ?
O1 Th1 H02B 92.2(16) . . ?
O2 Th1 H02B 99.8(16) . . ?
O4 Th1 H02B 128.9(4) . . ?
O3 Th1 H02B 65.4(5) . . ?
H01B Th1 H02B 52.4(9) . . ?
H07B Th1 H02B 155.1(7) . . ?
O1 Th1 H03B 128.4(7) . . ?
O2 Th1 H03B 72.5(8) . . ?
O4 Th1 H03B 150.7(11) . . ?
O3 Th1 H03B 105.3(16) . . ?
H01B Th1 H03B 51.8(10) . . ?
H07B Th1 H03B 110.0(16) . . ?
H02B Th1 H03B 51.5(10) . . ?
O1 Th1 H06B 68.6(10) . . ?
O2 Th1 H06B 122.8(6) . . ?
O4 Th1 H06B 114.4(15) . . ?
O3 Th1 H06B 152.7(8) . . ?
H01B Th1 H06B 56.4(15) . . ?
H07B Th1 H06B 49.1(9) . . ?
H02B Th1 H06B 108.7(16) . . ?
H03B Th1 H06B 88(2) . . ?
O1 Th1 H05B 121.0(7) . . ?
O2 Th1 H05B 71.6(11) . . ?
O4 Th1 H05B 117.9(14) . . ?
O3 Th1 H05B 154.4(8) . . ?
H01B Th1 H05B 75(2) . . ?
H07B Th1 H05B 50.2(10) . . ?
H02B Th1 H05B 109.5(14) . . ?
H03B Th1 H05B 59.8(16) . . ?
H06B Th1 H05B 52.6(9) . . ?
H01B B1 H02B 99(2) . . ?
H01B B1 H03B 98(2) . . ?
H02B B1 H03B 99(2) . . ?
H01B B1 H04B 119(7) . . ?
H02B B1 H04B 106(6) . . ?
H03B B1 H04B 131(6) . . ?
H07B B2 H06B 99(2) . . ?
H07B B2 H08B 110(6) . . ?
H06B B2 H08B 117(6) . . ?
H07B B2 H05B 99(2) . . ?
H06B B2 H05B 99(2) . . ?
H08B B2 H05B 128(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.3(6) . . . . ?
C6 C1 C2 C3 1.8(10) . . . . ?
O1 C1 C2 C16 1.7(10) . . . . ?
C6 C1 C2 C16 -177.1(6) . . . . ?
C1 C2 C3 C4 -2.2(11) . . . . ?
C16 C2 C3 C4 176.7(7) . . . . ?
C2 C3 C4 C5 1.3(13) . . . . ?
C3 C4 C5 C6 0.1(13) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 C7 178.7(8) . . . . ?
O1 C1 C6 C5 -179.4(6) . . . . ?
C2 C1 C6 C5 -0.5(10) . . . . ?
O1 C1 C6 C7 1.6(10) . . . . ?
C2 C1 C6 C7 -179.5(7) . . . . ?
C5 C6 C7 C8 -96.5(10) . . . . ?
C1 C6 C7 C8 82.5(11) . . . . ?
C5 C6 C7 C12 73.5(11) . . . . ?
C1 C6 C7 C12 -107.5(10) . . . . ?
C12 C7 C8 C9 0.9(13) . . . . ?
C6 C7 C8 C9 170.8(8) . . . . ?
C12 C7 C8 C13 -176.5(8) . . . . ?
C6 C7 C8 C13 -6.6(13) . . . . ?
C7 C8 C9 C10 -3.2(14) . . . . ?
C13 C8 C9 C10 174.2(8) . . . . ?
C8 C9 C10 C11 3.9(14) . . . . ?
C8 C9 C10 C14 -176.9(8) . . . . ?
C9 C10 C11 C12 -2.3(13) . . . . ?
C14 C10 C11 C12 178.5(8) . . . . ?
C10 C11 C12 C7 0.1(13) . . . . ?
C10 C11 C12 C15 -179.0(9) . . . . ?
C8 C7 C12 C11 0.6(14) . . . . ?
C6 C7 C12 C11 -169.4(8) . . . . ?
C8 C7 C12 C15 179.7(10) . . . . ?
C6 C7 C12 C15 9.7(15) . . . . ?
C3 C2 C16 C21 82.2(10) . . . . ?
C1 C2 C16 C21 -98.9(9) . . . . ?
C3 C2 C16 C17 -91.6(9) . . . . ?
C1 C2 C16 C17 87.3(9) . . . . ?
C21 C16 C17 C18 -0.1(13) . . . . ?
C2 C16 C17 C18 173.8(7) . . . . ?
C21 C16 C17 C22 -177.3(8) . . . . ?
C2 C16 C17 C22 -3.5(11) . . . . ?
C16 C17 C18 C19 -0.2(14) . . . . ?
C22 C17 C18 C19 177.0(10) . . . . ?
C17 C18 C19 C20 -0.8(16) . . . . ?
C17 C18 C19 C23 179.4(10) . . . . ?
C18 C19 C20 C21 2.1(17) . . . . ?
C23 C19 C20 C21 -178.1(11) . . . . ?
C17 C16 C21 C20 1.4(14) . . . . ?
C2 C16 C21 C20 -172.2(8) . . . . ?
C17 C16 C21 C24 -178.5(8) . . . . ?
C2 C16 C21 C24 7.8(13) . . . . ?
C19 C20 C21 C16 -2.5(16) . . . . ?
C19 C20 C21 C24 177.5(10) . . . . ?
O2 C25 C26 C27 179.9(6) . . . . ?
C30 C25 C26 C27 -1.2(10) . . . . ?
O2 C25 C26 C40 -2.1(10) . . . . ?
C30 C25 C26 C40 176.8(6) . . . . ?
C25 C26 C27 C28 0.6(12) . . . . ?
C40 C26 C27 C28 -177.5(7) . . . . ?
C26 C27 C28 C29 0.5(13) . . . . ?
C27 C28 C29 C30 -0.8(12) . . . . ?
C28 C29 C30 C25 0.2(11) . . . . ?
C28 C29 C30 C31 -178.8(8) . . . . ?
O2 C25 C30 C29 179.7(6) . . . . ?
C26 C25 C30 C29 0.9(10) . . . . ?
O2 C25 C30 C31 -1.5(11) . . . . ?
C26 C25 C30 C31 179.7(7) . . . . ?
C29 C30 C31 C36 -75.9(11) . . . . ?
C25 C30 C31 C36 105.3(11) . . . . ?
C29 C30 C31 C32 98.5(11) . . . . ?
C25 C30 C31 C32 -80.3(11) . . . . ?
C36 C31 C32 C33 3.2(14) . . . . ?
C30 C31 C32 C33 -171.1(9) . . . . ?
C36 C31 C32 C37 177.2(9) . . . . ?
C30 C31 C32 C37 2.9(14) . . . . ?
C31 C32 C33 C34 -0.9(15) . . . . ?
C37 C32 C33 C34 -174.9(9) . . . . ?
C32 C33 C34 C35 -1.0(15) . . . . ?
C32 C33 C34 C38 178.5(9) . . . . ?
C33 C34 C35 C36 0.7(13) . . . . ?
C38 C34 C35 C36 -178.8(8) . . . . ?
C32 C31 C36 C35 -3.5(15) . . . . ?
C30 C31 C36 C35 170.8(8) . . . . ?
C32 C31 C36 C39 178.5(10) . . . . ?
C30 C31 C36 C39 -7.2(16) . . . . ?
C34 C35 C36 C31 1.5(13) . . . . ?
C34 C35 C36 C39 179.6(9) . . . . ?
C25 C26 C40 C45 99.6(9) . . . . ?
C27 C26 C40 C45 -82.4(9) . . . . ?
C25 C26 C40 C41 -87.2(9) . . . . ?
C27 C26 C40 C41 90.8(9) . . . . ?
C45 C40 C41 C42 -2.0(12) . . . . ?
C26 C40 C41 C42 -175.2(7) . . . . ?
C45 C40 C41 C46 177.4(8) . . . . ?
C26 C40 C41 C46 4.3(11) . . . . ?
C40 C41 C42 C43 2.6(13) . . . . ?
C46 C41 C42 C43 -176.9(9) . . . . ?
C41 C42 C43 C44 -2.2(17) . . . . ?
C41 C42 C43 C47 -179.5(10) . . . . ?
C42 C43 C44 C45 1.3(17) . . . . ?
C47 C43 C44 C45 178.6(11) . . . . ?
C41 C40 C45 C44 1.2(13) . . . . ?
C26 C40 C45 C44 174.2(8) . . . . ?
C41 C40 C45 C48 178.5(8) . . . . ?
C26 C40 C45 C48 -8.4(13) . . . . ?
C43 C44 C45 C40 -0.8(15) . . . . ?
C43 C44 C45 C48 -178.2(10) . . . . ?
O3 C50 C51A O4 -59.9(12) . . . . ?
C51B C50 C51A O4 45.4(11) . . . . ?
O3 C50 C51B O4 43.6(13) . . . . ?
C51A C50 C51B O4 -48.4(11) . . . . ?
C65 C60 C61 C62 -0.5(16) . . . . ?
C60 C61 C62 C63 1.0(14) . . . . ?
C61 C62 C63 C64 -0.9(12) . . . . ?
C62 C63 C64 C65 0.3(12) . . . . ?
C63 C64 C65 C60 0.2(12) . . . . ?
C63 C64 C65 C66 -179.9(8) . . . . ?
C61 C60 C65 C64 -0.1(15) . . . . ?
C61 C60 C65 C66 180.0(7) . . . . ?
C51A C50 O3 C49 -148.4(10) . . . . ?
C51B C50 O3 C49 158.2(10) . . . . ?
C51A C50 O3 Th1 30.5(12) . . . . ?
C51B C50 O3 Th1 -22.9(13) . . . . ?
C50 C51A O4 C51B -58.1(11) . . . . ?
C50 C51A O4 C52 -149.0(9) . . . . ?
C50 C51A O4 Th1 65.0(10) . . . . ?
C50 C51B O4 C51A 45.3(10) . . . . ?
C50 C51B O4 C52 157.7(8) . . . . ?
C50 C51B O4 Th1 -54.5(14) . . . . ?

_refine_diff_density_max         2.272
_refine_diff_density_min         -1.552
_refine_diff_density_rms         0.095

_shelxl_version_number           2014-3


_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_database_code_depnum_ccdc_archive 'CCDC 1019327'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  to carry out CIF format checking respectively.
#
data_Th(OTerMes)2(BH4)2

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H50 B2 O2 Th'
_chemical_formula_sum            'C48 H50 B2 O2 Th'
_chemical_formula_weight         912.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.1631(18)
_cell_length_b                   21.5236(13)
_cell_length_c                   10.9028(8)
_cell_angle_alpha                90
_cell_angle_beta                 122.674(11)
_cell_angle_gamma                90
_cell_volume                     4377.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    938
_cell_measurement_theta_min      3.4030
_cell_measurement_theta_max      21.8130

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.4394
_exptl_crystal_size_mid          0.0591
_exptl_crystal_size_min          0.0529
_exptl_absorpt_coefficient_mu    3.441
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.67271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 70330
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            70166
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_av_R_equivalents  0.1148
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.917
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10027
_reflns_number_gt                7268
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;

_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0145P)²+85.1623P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10027
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.1950
_refine_ls_wR_factor_gt          0.1834
_refine_ls_goodness_of_fit_ref   1.234
_refine_ls_restrained_S_all      1.234
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7980(6) -0.0814(5) 0.8516(12) 0.030(3) Uani 1 1 d . . . . .
C2 C 0.8435(6) -0.1324(6) 0.9171(13) 0.033(3) Uani 1 1 d . . . . .
C3 C 0.8706(7) -0.1598(6) 0.8420(15) 0.040(3) Uani 1 1 d . . . . .
H3 H 0.9007 -0.1952 0.8821 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8547(7) -0.1366(6) 0.7102(15) 0.042(3) Uani 1 1 d . . . . .
H4 H 0.8744 -0.1558 0.6610 0.050 Uiso 1 1 calc R U . . .
C5 C 0.8103(7) -0.0856(6) 0.6485(14) 0.040(3) Uani 1 1 d . . . . .
H5 H 0.7995 -0.0702 0.5570 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7818(6) -0.0571(6) 0.7183(13) 0.032(3) Uani 1 1 d . . . . .
C7 C 0.7340(6) -0.0030(5) 0.6618(13) 0.032(3) Uani 1 1 d . . . . .
C8 C 0.7651(7) 0.0552(6) 0.7223(14) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.7178(9) 0.1059(6) 0.6790(16) 0.053(4) Uani 1 1 d . . . . .
H9 H 0.7372 0.1451 0.7224 0.063 Uiso 1 1 calc R U . . .
C10 C 0.6456(8) 0.1024(7) 0.5786(16) 0.050(4) Uani 1 1 d . . . . .
C11 C 0.6184(8) 0.0436(7) 0.5256(14) 0.046(3) Uani 1 1 d . . . . .
H11 H 0.5681 0.0395 0.4592 0.055 Uiso 1 1 calc R U . . .
C12 C 0.6600(7) -0.0091(6) 0.5639(13) 0.037(3) Uani 1 1 d . . . . .
C13 C 0.8443(8) 0.0630(8) 0.8270(17) 0.061(4) Uani 1 1 d . . . . .
H13A H 0.8562 0.1074 0.8405 0.091 Uiso 1 1 calc R U . . .
H13B H 0.8699 0.0424 0.7881 0.091 Uiso 1 1 calc R U . . .
H13C H 0.8585 0.0444 0.9209 0.091 Uiso 1 1 calc R U . . .
C14 C 0.5994(10) 0.1593(8) 0.527(2) 0.075(5) Uani 1 1 d . . . . .
H14A H 0.6149 0.1875 0.6096 0.113 Uiso 1 1 calc R U . . .
H14B H 0.5494 0.1474 0.4859 0.113 Uiso 1 1 calc R U . . .
H14C H 0.6037 0.1802 0.4525 0.113 Uiso 1 1 calc R U . . .
C15 C 0.6278(7) -0.0713(7) 0.4993(15) 0.050(4) Uani 1 1 d . . . . .
H15A H 0.5890 -0.0661 0.3971 0.075 Uiso 1 1 calc R U . . .
H15B H 0.6087 -0.0900 0.5535 0.075 Uiso 1 1 calc R U . . .
H15C H 0.6648 -0.0986 0.5053 0.075 Uiso 1 1 calc R U . . .
C16 C 0.8635(6) -0.1579(6) 1.0630(13) 0.034(3) Uani 1 1 d . . . . .
C17 C 0.8190(7) -0.2008(6) 1.0727(14) 0.039(3) Uani 1 1 d . . . . .
C18 C 0.8408(8) -0.2273(6) 1.2076(16) 0.048(4) Uani 1 1 d . . . . .
H18 H 0.8107 -0.2564 1.2149 0.057 Uiso 1 1 calc R U . . .
C19 C 0.9053(8) -0.2114(7) 1.3291(16) 0.047(4) Uani 1 1 d . . . . .
C20 C 0.9483(7) -0.1687(7) 1.3172(14) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.9929 -0.1577 1.4020 0.051 Uiso 1 1 calc R U . . .
C21 C 0.9285(6) -0.1418(6) 1.1867(14) 0.039(3) Uani 1 1 d . . . . .
C22 C 0.7463(8) -0.2173(8) 0.9362(16) 0.063(5) Uani 1 1 d . . . . .
H22A H 0.7512 -0.2551 0.8922 0.095 Uiso 1 1 calc R U . . .
H22B H 0.7302 -0.1830 0.8661 0.095 Uiso 1 1 calc R U . . .
H22C H 0.7112 -0.2243 0.9631 0.095 Uiso 1 1 calc R U . . .
C23 C 0.9277(9) -0.2388(8) 1.4770(17) 0.064(4) Uani 1 1 d . . . . .
H23A H 0.9772 -0.2267 1.5495 0.096 Uiso 1 1 calc R U . . .
H23B H 0.9243 -0.2842 1.4697 0.096 Uiso 1 1 calc R U . . .
H23C H 0.8959 -0.2231 1.5066 0.096 Uiso 1 1 calc R U . . .
C24 C 0.9768(7) -0.0941(8) 1.1779(17) 0.060(4) Uani 1 1 d . . . . .
H24A H 0.9946 -0.0647 1.2588 0.090 Uiso 1 1 calc R U . . .
H24B H 0.9495 -0.0717 1.0852 0.090 Uiso 1 1 calc R U . . .
H24C H 1.0175 -0.1153 1.1839 0.090 Uiso 1 1 calc R U . . .
C25 C 0.7837(6) 0.0894(5) 1.2024(12) 0.030(3) Uani 1 1 d . . . . .
C26 C 0.8304(6) 0.1405(5) 1.2497(13) 0.031(3) Uani 1 1 d . . . . .
C27 C 0.8535(7) 0.1659(6) 1.3869(13) 0.043(3) Uani 1 1 d . . . . .
H27 H 0.8847 0.2007 1.4213 0.051 Uiso 1 1 calc R U . . .
C28 C 0.8316(8) 0.1409(7) 1.4710(14) 0.047(3) Uani 1 1 d . . . . .
H28 H 0.8479 0.1584 1.5638 0.056 Uiso 1 1 calc R U . . .
C29 C 0.7862(7) 0.0907(6) 1.4242(14) 0.043(3) Uani 1 1 d . . . . .
H29 H 0.7717 0.0739 1.4849 0.052 Uiso 1 1 calc R U . . .
C30 C 0.7611(6) 0.0641(5) 1.2874(12) 0.029(2) Uani 1 1 d . . . . .
C31 C 0.7120(7) 0.0103(6) 1.2376(14) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.7405(8) -0.0494(7) 1.2380(14) 0.046(3) Uani 1 1 d . . . . .
C33 C 0.6955(8) -0.1017(6) 1.1978(14) 0.047(3) Uani 1 1 d . . . . .
H33 H 0.7139 -0.1414 1.1965 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6265(8) -0.0968(7) 1.1609(15) 0.048(3) Uani 1 1 d . . . . .
C35 C 0.6000(8) -0.0391(7) 1.1602(14) 0.048(4) Uani 1 1 d . . . . .
H35 H 0.5513 -0.0352 1.1314 0.057 Uiso 1 1 calc R U . . .
C36 C 0.6426(7) 0.0142(6) 1.2007(13) 0.039(3) Uani 1 1 d . . . . .
C37 C 0.8185(7) -0.0579(7) 1.2891(15) 0.047(3) Uani 1 1 d . . . . .
H37A H 0.8323 -0.1014 1.3167 0.071 Uiso 1 1 calc R U . . .
H37B H 0.8484 -0.0311 1.3735 0.071 Uiso 1 1 calc R U . . .
H37C H 0.8253 -0.0467 1.2102 0.071 Uiso 1 1 calc R U . . .
C38 C 0.5802(9) -0.1538(7) 1.1153(19) 0.066(5) Uani 1 1 d . . . . .
H38A H 0.6056 -0.1888 1.1051 0.099 Uiso 1 1 calc R U . . .
H38B H 0.5354 -0.1461 1.0217 0.099 Uiso 1 1 calc R U . . .
H38C H 0.5694 -0.1638 1.1892 0.099 Uiso 1 1 calc R U . . .
C39 C 0.6104(7) 0.0766(7) 1.1976(15) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.6390 0.0961 1.2938 0.070 Uiso 1 1 calc R U . . .
H39B H 0.5611 0.0708 1.1724 0.070 Uiso 1 1 calc R U . . .
H39C H 0.6103 0.1033 1.1247 0.070 Uiso 1 1 calc R U . . .
C40 C 0.8552(6) 0.1682(6) 1.1606(13) 0.034(3) Uani 1 1 d . . . . .
C41 C 0.8171(7) 0.2179(6) 1.0636(15) 0.040(3) Uani 1 1 d . . . . .
C42 C 0.8434(8) 0.2441(6) 0.9873(15) 0.050(4) Uani 1 1 d . . . . .
H42 H 0.8175 0.2775 0.9230 0.060 Uiso 1 1 calc R U . . .
C43 C 0.9055(8) 0.2243(7) 0.9992(16) 0.055(4) Uani 1 1 d . . . . .
C44 C 0.9409(7) 0.1750(7) 1.0903(15) 0.049(4) Uani 1 1 d . . . . .
H44 H 0.9835 0.1604 1.0991 0.059 Uiso 1 1 calc R U . . .
C45 C 0.9173(7) 0.1456(7) 1.1701(15) 0.047(3) Uani 1 1 d . . . . .
C46 C 0.7506(8) 0.2423(7) 1.0474(19) 0.062(4) Uani 1 1 d . . . . .
H46A H 0.7384 0.2824 0.9969 0.093 Uiso 1 1 calc R U . . .
H46B H 0.7581 0.2477 1.1439 0.093 Uiso 1 1 calc R U . . .
H46C H 0.7113 0.2128 0.9907 0.093 Uiso 1 1 calc R U . . .
C47 C 0.9318(9) 0.2539(9) 0.909(2) 0.078(6) Uani 1 1 d . . . . .
H47A H 0.9721 0.2298 0.9206 0.117 Uiso 1 1 calc R U . . .
H47B H 0.9474 0.2966 0.9423 0.117 Uiso 1 1 calc R U . . .
H47C H 0.8927 0.2543 0.8060 0.117 Uiso 1 1 calc R U . . .
C48 C 0.9575(8) 0.0909(8) 1.2640(19) 0.068(5) Uani 1 1 d . . . . .
H48A H 0.9316 0.0526 1.2155 0.102 Uiso 1 1 calc R U . . .
H48B H 0.9618 0.0947 1.3579 0.102 Uiso 1 1 calc R U . . .
H48C H 1.0054 0.0895 1.2799 0.102 Uiso 1 1 calc R U . . .
B1 B 0.5877(10) -0.0692(11) 0.796(2) 0.064(6) Uani 1 1 d . . . . .
B2 B 0.5933(11) 0.1099(10) 0.821(2) 0.067(6) Uani 1 1 d . . . . .
O1 O 0.7679(4) -0.0509(4) 0.9153(9) 0.0363(19) Uani 1 1 d . . . . .
O2 O 0.7600(4) 0.0637(4) 1.0700(8) 0.0332(18) Uani 1 1 d . . . . .
Th1 Th 0.68548(2) 0.01964(2) 0.86819(5) 0.03613(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.361(13) . ?
C1 C6 1.397(16) . ?
C1 C2 1.399(16) . ?
C2 C3 1.382(17) . ?
C2 C16 1.505(17) . ?
C3 C4 1.376(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.369(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.466(16) . ?
C7 C12 1.399(17) . ?
C7 C8 1.411(17) . ?
C7 Th1 3.012(11) . ?
C8 C9 1.408(19) . ?
C8 C13 1.499(19) . ?
C8 Th1 3.043(12) . ?
C9 C10 1.37(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.39(2) . ?
C10 C14 1.50(2) . ?
C11 C12 1.378(18) . ?
C11 H11 0.9500 . ?
C12 C15 1.503(18) . ?
C12 Th1 3.112(12) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.385(17) . ?
C16 C17 1.396(17) . ?
C17 C18 1.398(18) . ?
C17 C22 1.532(19) . ?
C18 C19 1.37(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(2) . ?
C19 C23 1.53(2) . ?
C20 C21 1.371(18) . ?
C20 H20 0.9500 . ?
C21 C24 1.523(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.359(13) . ?
C25 C30 1.382(16) . ?
C25 C26 1.404(16) . ?
C26 C27 1.404(16) . ?
C26 C40 1.475(17) . ?
C27 C28 1.360(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.372(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.401(16) . ?
C29 H29 0.9500 . ?
C30 C31 1.477(17) . ?
C31 C36 1.366(17) . ?
C31 C32 1.432(18) . ?
C32 C33 1.406(19) . ?
C32 C37 1.515(19) . ?
C33 C34 1.361(19) . ?
C33 H33 0.9500 . ?
C34 C35 1.37(2) . ?
C34 C38 1.50(2) . ?
C35 C36 1.396(18) . ?
C35 H35 0.9500 . ?
C36 C39 1.512(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.409(18) . ?
C40 C41 1.419(17) . ?
C41 C42 1.368(19) . ?
C41 C46 1.484(19) . ?
C42 C43 1.38(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.37(2) . ?
C43 C47 1.53(2) . ?
C44 C45 1.387(19) . ?
C44 H44 0.9500 . ?
C45 C48 1.50(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
B1 Th1 2.671(19) . ?
B2 Th1 2.660(17) . ?
O1 Th1 2.213(8) . ?
O2 Th1 2.132(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 115.4(10) . . ?
O1 C1 C2 122.3(10) . . ?
C6 C1 C2 122.3(10) . . ?
C3 C2 C1 117.2(11) . . ?
C3 C2 C16 119.8(11) . . ?
C1 C2 C16 123.1(11) . . ?
C4 C3 C2 121.1(12) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C3 C4 C5 120.7(12) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 120.4(12) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.4(11) . . ?
C5 C6 C7 124.6(11) . . ?
C1 C6 C7 117.1(10) . . ?
C12 C7 C8 121.0(11) . . ?
C12 C7 C6 122.0(11) . . ?
C8 C7 C6 116.7(11) . . ?
C12 C7 Th1 80.8(7) . . ?
C8 C7 Th1 77.8(7) . . ?
C6 C7 Th1 106.4(7) . . ?
C9 C8 C7 116.4(12) . . ?
C9 C8 C13 121.5(13) . . ?
C7 C8 C13 122.1(13) . . ?
C9 C8 Th1 80.3(8) . . ?
C7 C8 Th1 75.3(7) . . ?
C13 C8 Th1 113.6(8) . . ?
C10 C9 C8 124.3(13) . . ?
C10 C9 H9 117.9 . . ?
C8 C9 H9 117.9 . . ?
C9 C10 C11 116.2(14) . . ?
C9 C10 C14 121.5(15) . . ?
C11 C10 C14 122.3(15) . . ?
C12 C11 C10 123.7(14) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C7 118.2(12) . . ?
C11 C12 C15 121.4(12) . . ?
C7 C12 C15 120.3(12) . . ?
C11 C12 Th1 82.3(8) . . ?
C7 C12 Th1 72.8(7) . . ?
C15 C12 Th1 116.3(8) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.8(12) . . ?
C21 C16 C2 119.8(11) . . ?
C17 C16 C2 120.3(11) . . ?
C16 C17 C18 119.5(12) . . ?
C16 C17 C22 119.6(12) . . ?
C18 C17 C22 120.8(12) . . ?
C19 C18 C17 120.3(13) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.3(13) . . ?
C18 C19 C23 120.0(14) . . ?
C20 C19 C23 120.6(14) . . ?
C21 C20 C19 121.9(13) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 119.1(12) . . ?
C20 C21 C24 120.6(12) . . ?
C16 C21 C24 120.3(12) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C30 118.7(10) . . ?
O2 C25 C26 119.7(10) . . ?
C30 C25 C26 121.7(11) . . ?
C25 C26 C27 117.9(12) . . ?
C25 C26 C40 122.5(11) . . ?
C27 C26 C40 119.6(11) . . ?
C28 C27 C26 120.5(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 121.2(12) . . ?
C27 C28 H28 119.4 . . ?
C29 C28 H28 119.4 . . ?
C28 C29 C30 120.5(13) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C25 C30 C29 118.3(11) . . ?
C25 C30 C31 121.6(10) . . ?
C29 C30 C31 120.1(11) . . ?
C36 C31 C32 118.7(12) . . ?
C36 C31 C30 123.4(12) . . ?
C32 C31 C30 117.8(12) . . ?
C33 C32 C31 118.7(13) . . ?
C33 C32 C37 119.6(13) . . ?
C31 C32 C37 121.6(13) . . ?
C34 C33 C32 121.7(14) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 118.7(14) . . ?
C33 C34 C38 119.6(14) . . ?
C35 C34 C38 121.7(14) . . ?
C34 C35 C36 121.9(13) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 H35 119.1 . . ?
C31 C36 C35 120.3(13) . . ?
C31 C36 C39 120.2(12) . . ?
C35 C36 C39 119.5(12) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.7(12) . . ?
C45 C40 C26 120.5(11) . . ?
C41 C40 C26 120.8(11) . . ?
C42 C41 C40 119.2(13) . . ?
C42 C41 C46 120.2(13) . . ?
C40 C41 C46 120.6(12) . . ?
C41 C42 C43 123.1(14) . . ?
C41 C42 H42 118.5 . . ?
C43 C42 H42 118.5 . . ?
C44 C43 C42 117.3(14) . . ?
C44 C43 C47 121.4(15) . . ?
C42 C43 C47 121.3(15) . . ?
C43 C44 C45 123.0(14) . . ?
C43 C44 H44 118.5 . . ?
C45 C44 H44 118.5 . . ?
C44 C45 C40 118.7(13) . . ?
C44 C45 C48 120.0(14) . . ?
C40 C45 C48 121.3(13) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 O1 Th1 141.4(7) . . ?
C25 O2 Th1 156.5(7) . . ?
O2 Th1 O1 89.0(3) . . ?
O2 Th1 B2 87.8(5) . . ?
O1 Th1 B2 176.2(6) . . ?
O2 Th1 B1 132.5(5) . . ?
O1 Th1 B1 90.8(5) . . ?
B2 Th1 B1 92.9(7) . . ?
O2 Th1 C7 116.9(3) . . ?
O1 Th1 C7 58.6(3) . . ?
B2 Th1 C7 121.3(5) . . ?
B1 Th1 C7 103.0(5) . . ?
O2 Th1 C8 94.7(3) . . ?
O1 Th1 C8 69.8(3) . . ?
B2 Th1 C8 108.4(6) . . ?
B1 Th1 C8 129.3(5) . . ?
C7 Th1 C8 26.9(3) . . ?
O2 Th1 C12 141.5(3) . . ?
O1 Th1 C12 76.3(3) . . ?
B2 Th1 C12 105.0(5) . . ?
B1 Th1 C12 83.8(5) . . ?
C7 Th1 C12 26.3(3) . . ?
C8 Th1 C12 46.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 179.7(11) . . . . ?
C6 C1 C2 C3 -2.0(18) . . . . ?
O1 C1 C2 C16 -0.3(18) . . . . ?
C6 C1 C2 C16 177.9(11) . . . . ?
C1 C2 C3 C4 1.5(18) . . . . ?
C16 C2 C3 C4 -178.4(11) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C4 C5 C6 0(2) . . . . ?
C4 C5 C6 C1 -0.8(19) . . . . ?
C4 C5 C6 C7 -179.8(12) . . . . ?
O1 C1 C6 C5 -180.0(11) . . . . ?
C2 C1 C6 C5 1.6(18) . . . . ?
O1 C1 C6 C7 -0.9(16) . . . . ?
C2 C1 C6 C7 -179.3(11) . . . . ?
C5 C6 C7 C12 84.8(16) . . . . ?
C1 C6 C7 C12 -94.2(14) . . . . ?
C5 C6 C7 C8 -101.5(15) . . . . ?
C1 C6 C7 C8 79.4(14) . . . . ?
C5 C6 C7 Th1 174.1(10) . . . . ?
C1 C6 C7 Th1 -4.9(12) . . . . ?
C12 C7 C8 C9 0.2(18) . . . . ?
C6 C7 C8 C9 -173.5(11) . . . . ?
Th1 C7 C8 C9 -71.1(11) . . . . ?
C12 C7 C8 C13 -179.8(12) . . . . ?
C6 C7 C8 C13 6.5(18) . . . . ?
Th1 C7 C8 C13 108.9(12) . . . . ?
C12 C7 C8 Th1 71.3(10) . . . . ?
C6 C7 C8 Th1 -102.4(10) . . . . ?
C7 C8 C9 C10 -3(2) . . . . ?
C13 C8 C9 C10 176.6(14) . . . . ?
Th1 C8 C9 C10 -71.5(14) . . . . ?
C8 C9 C10 C11 5(2) . . . . ?
C8 C9 C10 C14 -174.2(14) . . . . ?
C9 C10 C11 C12 -3(2) . . . . ?
C14 C10 C11 C12 175.9(14) . . . . ?
C10 C11 C12 C7 0(2) . . . . ?
C10 C11 C12 C15 -178.0(13) . . . . ?
C10 C11 C12 Th1 65.8(13) . . . . ?
C8 C7 C12 C11 1.3(18) . . . . ?
C6 C7 C12 C11 174.7(11) . . . . ?
Th1 C7 C12 C11 71.0(11) . . . . ?
C8 C7 C12 C15 179.4(11) . . . . ?
C6 C7 C12 C15 -7.2(18) . . . . ?
Th1 C7 C12 C15 -110.9(11) . . . . ?
C8 C7 C12 Th1 -69.7(10) . . . . ?
C6 C7 C12 Th1 103.7(11) . . . . ?
C3 C2 C16 C21 80.8(16) . . . . ?
C1 C2 C16 C21 -99.1(14) . . . . ?
C3 C2 C16 C17 -94.9(15) . . . . ?
C1 C2 C16 C17 85.2(16) . . . . ?
C21 C16 C17 C18 -0.2(19) . . . . ?
C2 C16 C17 C18 175.5(12) . . . . ?
C21 C16 C17 C22 178.7(13) . . . . ?
C2 C16 C17 C22 -5.6(19) . . . . ?
C16 C17 C18 C19 0(2) . . . . ?
C22 C17 C18 C19 -179.0(13) . . . . ?
C17 C18 C19 C20 0(2) . . . . ?
C17 C18 C19 C23 177.9(13) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C23 C19 C20 C21 -177.9(13) . . . . ?
C19 C20 C21 C16 0(2) . . . . ?
C19 C20 C21 C24 179.1(13) . . . . ?
C17 C16 C21 C20 0.2(19) . . . . ?
C2 C16 C21 C20 -175.5(11) . . . . ?
C17 C16 C21 C24 -178.8(12) . . . . ?
C2 C16 C21 C24 5.5(19) . . . . ?
O2 C25 C26 C27 179.8(10) . . . . ?
C30 C25 C26 C27 -0.5(17) . . . . ?
O2 C25 C26 C40 0.3(17) . . . . ?
C30 C25 C26 C40 180.0(11) . . . . ?
C25 C26 C27 C28 0.7(19) . . . . ?
C40 C26 C27 C28 -179.7(12) . . . . ?
C26 C27 C28 C29 0(2) . . . . ?
C27 C28 C29 C30 0(2) . . . . ?
O2 C25 C30 C29 179.6(10) . . . . ?
C26 C25 C30 C29 -0.1(17) . . . . ?
O2 C25 C30 C31 -0.2(17) . . . . ?
C26 C25 C30 C31 -179.9(11) . . . . ?
C28 C29 C30 C25 0.5(19) . . . . ?
C28 C29 C30 C31 -179.7(12) . . . . ?
C25 C30 C31 C36 -110.5(14) . . . . ?
C29 C30 C31 C36 69.7(17) . . . . ?
C25 C30 C31 C32 74.0(16) . . . . ?
C29 C30 C31 C32 -105.8(14) . . . . ?
C36 C31 C32 C33 1.2(19) . . . . ?
C30 C31 C32 C33 176.9(11) . . . . ?
C36 C31 C32 C37 -175.1(11) . . . . ?
C30 C31 C32 C37 0.6(18) . . . . ?
C31 C32 C33 C34 -1(2) . . . . ?
C37 C32 C33 C34 175.4(12) . . . . ?
C32 C33 C34 C35 1(2) . . . . ?
C32 C33 C34 C38 178.5(13) . . . . ?
C33 C34 C35 C36 -2(2) . . . . ?
C38 C34 C35 C36 -179.2(13) . . . . ?
C32 C31 C36 C35 -1.9(19) . . . . ?
C30 C31 C36 C35 -177.4(12) . . . . ?
C32 C31 C36 C39 -179.4(11) . . . . ?
C30 C31 C36 C39 5.1(19) . . . . ?
C34 C35 C36 C31 2(2) . . . . ?
C34 C35 C36 C39 179.9(13) . . . . ?
C25 C26 C40 C45 -88.5(15) . . . . ?
C27 C26 C40 C45 91.9(15) . . . . ?
C25 C26 C40 C41 91.5(15) . . . . ?
C27 C26 C40 C41 -88.1(15) . . . . ?
C45 C40 C41 C42 -2.8(19) . . . . ?
C26 C40 C41 C42 177.2(12) . . . . ?
C45 C40 C41 C46 178.6(13) . . . . ?
C26 C40 C41 C46 -1.4(19) . . . . ?
C40 C41 C42 C43 0(2) . . . . ?
C46 C41 C42 C43 178.9(14) . . . . ?
C41 C42 C43 C44 1(2) . . . . ?
C41 C42 C43 C47 178.4(14) . . . . ?
C42 C43 C44 C45 -1(2) . . . . ?
C47 C43 C44 C45 -177.7(15) . . . . ?
C43 C44 C45 C40 -2(2) . . . . ?
C43 C44 C45 C48 178.3(15) . . . . ?
C41 C40 C45 C44 3.5(19) . . . . ?
C26 C40 C45 C44 -176.6(12) . . . . ?
C41 C40 C45 C48 -176.5(13) . . . . ?
C26 C40 C45 C48 3(2) . . . . ?
C6 C1 O1 Th1 12.5(18) . . . . ?
C2 C1 O1 Th1 -169.1(9) . . . . ?
C30 C25 O2 Th1 36(2) . . . . ?
C26 C25 O2 Th1 -144.1(15) . . . . ?

_refine_diff_density_max         3.442
_refine_diff_density_min         -2.280
_refine_diff_density_rms         0.186

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1019328'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Th(OTerMes)2(BH4)2(4,4bipyridine)_polymer

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H64 B2 N2 Th, C6.38 H7.38,C7 H8'
_chemical_formula_sum            'C71.38 H78.38 B2 N2 O2 Th'
_chemical_formula_weight         1249.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.9640(2)
_cell_length_b                   14.7824(2)
_cell_length_c                   17.7705(3)
_cell_angle_alpha                75.4610(10)
_cell_angle_beta                 77.9370(10)
_cell_angle_gamma                75.7810(10)
_cell_volume                     3155.84(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    45409
_cell_measurement_theta_min      3.3680
_cell_measurement_theta_max      29.8400

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             1273
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.3584
_exptl_crystal_size_mid          0.2148
_exptl_crystal_size_min          0.2002
_exptl_absorpt_coefficient_mu    2.407
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92633
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_reflns_number            87909
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.908
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14469
_reflns_number_gt                13330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;

_computing_structure_solution    'SIR-92 (Siemans, 1995)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0271P)²+1.7293P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14469
_refine_ls_number_parameters     757
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0550
_refine_ls_wR_factor_gt          0.0535
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11830(19) 0.97027(16) 0.73440(14) 0.0263(5) Uani 1 1 d . . . . .
C2 C 0.1650(2) 0.87892(16) 0.77499(14) 0.0281(5) Uani 1 1 d . . . . .
C3 C 0.1502(2) 0.79922(18) 0.75352(16) 0.0373(6) Uani 1 1 d . . . . .
H3 H 0.1831 0.7374 0.7790 0.045 Uiso 1 1 calc R U . . .
C4 C 0.0893(3) 0.80736(19) 0.69644(17) 0.0436(7) Uani 1 1 d . . . . .
H4 H 0.0807 0.7519 0.6826 0.052 Uiso 1 1 calc R U . . .
C5 C 0.0407(2) 0.89699(19) 0.65937(17) 0.0404(6) Uani 1 1 d . . . . .
H5 H -0.0023 0.9026 0.6206 0.049 Uiso 1 1 calc R U . . .
C6 C 0.0537(2) 0.97919(17) 0.67784(15) 0.0297(5) Uani 1 1 d . . . . .
C7 C -0.0027(2) 1.07411(17) 0.63705(16) 0.0314(5) Uani 1 1 d . . . . .
C8 C 0.0290(2) 1.10807(17) 0.55663(16) 0.0329(5) Uani 1 1 d . . . . .
C9 C -0.0301(2) 1.19261(19) 0.51841(19) 0.0400(6) Uani 1 1 d . . . . .
H9 H -0.0082 1.2152 0.4638 0.048 Uiso 1 1 calc R U . . .
C10 C -0.1194(2) 1.24490(19) 0.5570(2) 0.0436(7) Uani 1 1 d . . . . .
C11 C -0.1485(2) 1.2113(2) 0.6369(2) 0.0457(7) Uani 1 1 d . . . . .
H11 H -0.2086 1.2473 0.6647 0.055 Uiso 1 1 calc R U . . .
C12 C -0.0928(2) 1.12671(19) 0.67777(18) 0.0377(6) Uani 1 1 d . . . . .
C13 C 0.1262(2) 1.0548(2) 0.51097(17) 0.0420(7) Uani 1 1 d . . . . .
H13A H 0.1085 0.9985 0.5011 0.063 Uiso 1 1 calc R U . . .
H13B H 0.1858 1.0346 0.5415 0.063 Uiso 1 1 calc R U . . .
H13C H 0.1475 1.0967 0.4607 0.063 Uiso 1 1 calc R U . . .
C14 C -0.1841(3) 1.3350(2) 0.5142(2) 0.0611(10) Uani 1 1 d . . . . .
H14A H -0.1450 1.3542 0.4613 0.092 Uiso 1 1 calc R U . . .
H14B H -0.1954 1.3859 0.5432 0.092 Uiso 1 1 calc R U . . .
H14C H -0.2540 1.3236 0.5104 0.092 Uiso 1 1 calc R U . . .
C15 C -0.1313(2) 1.0908(2) 0.76387(19) 0.0508(8) Uani 1 1 d . . . . .
H15A H -0.2005 1.1311 0.7802 0.076 Uiso 1 1 calc R U . . .
H15B H -0.0782 1.0931 0.7950 0.076 Uiso 1 1 calc R U . . .
H15C H -0.1402 1.0248 0.7723 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2231(2) 0.86507(16) 0.84222(15) 0.0306(5) Uani 1 1 d . . . . .
C17 C 0.1636(2) 0.88051(18) 0.91511(16) 0.0363(6) Uani 1 1 d . . . . .
C18 C 0.2165(3) 0.8585(2) 0.98024(18) 0.0475(8) Uani 1 1 d . . . . .
H18 H 0.1762 0.8693 1.0295 0.057 Uiso 1 1 calc R U . . .
C19 C 0.3260(3) 0.8215(2) 0.97504(19) 0.0513(8) Uani 1 1 d . . . . .
C20 C 0.3832(3) 0.8081(2) 0.9026(2) 0.0497(8) Uani 1 1 d . . . . .
H20 H 0.4588 0.7839 0.8980 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3341(2) 0.82903(19) 0.83587(17) 0.0399(6) Uani 1 1 d . . . . .
C22 C 0.0436(2) 0.9174(2) 0.92484(17) 0.0451(7) Uani 1 1 d . . . . .
H22A H 0.0281 0.9853 0.8997 0.068 Uiso 1 1 calc R U . . .
H22B H 0.0140 0.9092 0.9810 0.068 Uiso 1 1 calc R U . . .
H22C H 0.0105 0.8817 0.9002 0.068 Uiso 1 1 calc R U . . .
C23 C 0.3805(4) 0.7947(3) 1.0475(2) 0.0744(12) Uani 1 1 d . . . . .
H23A H 0.3836 0.7268 1.0712 0.112 Uiso 1 1 calc R U . . .
H23B H 0.3394 0.8331 1.0857 0.112 Uiso 1 1 calc R U . . .
H23C H 0.4538 0.8069 1.0324 0.112 Uiso 1 1 calc R U . . .
C24 C 0.4009(3) 0.8132(3) 0.7587(2) 0.0553(8) Uani 1 1 d . . . . .
H24A H 0.4772 0.8070 0.7614 0.083 Uiso 1 1 calc R U . . .
H24B H 0.3790 0.8676 0.7167 0.083 Uiso 1 1 calc R U . . .
H24C H 0.3903 0.7547 0.7476 0.083 Uiso 1 1 calc R U . . .
C25 C 0.30191(19) 1.37906(16) 0.72830(15) 0.0284(5) Uani 1 1 d . . . . .
C26 C 0.2485(2) 1.44398(18) 0.77710(17) 0.0359(6) Uani 1 1 d . . . . .
C27 C 0.2704(3) 1.5351(2) 0.7579(2) 0.0588(10) Uani 1 1 d . . . . .
H27 H 0.2337 1.5792 0.7902 0.071 Uiso 1 1 calc R U . . .
C28 C 0.3445(3) 1.5634(2) 0.6927(2) 0.0717(13) Uani 1 1 d . . . . .
H28 H 0.3569 1.6266 0.6795 0.086 Uiso 1 1 calc R U . . .
C29 C 0.3997(3) 1.4980(2) 0.6477(2) 0.0591(10) Uani 1 1 d . . . . .
H29 H 0.4517 1.5164 0.6037 0.071 Uiso 1 1 calc R U . . .
C30 C 0.3812(2) 1.40536(17) 0.66516(17) 0.0364(6) Uani 1 1 d . . . . .
C31 C 0.44812(19) 1.33801(17) 0.61497(16) 0.0316(6) Uani 1 1 d . . . . .
C32 C 0.5287(2) 1.26380(18) 0.64507(16) 0.0342(6) Uani 1 1 d . . . . .
C33 C 0.5944(2) 1.20555(19) 0.59561(18) 0.0391(6) Uani 1 1 d . . . . .
H33 H 0.6493 1.1552 0.6159 0.047 Uiso 1 1 calc R U . . .
C34 C 0.5819(2) 1.21901(19) 0.51793(18) 0.0384(6) Uani 1 1 d . . . . .
C35 C 0.5018(2) 1.29300(19) 0.48962(17) 0.0384(6) Uani 1 1 d . . . . .
H35 H 0.4921 1.3031 0.4364 0.046 Uiso 1 1 calc R U . . .
C36 C 0.4353(2) 1.35297(17) 0.53669(16) 0.0345(6) Uani 1 1 d . . . . .
C37 C 0.5459(3) 1.2473(2) 0.72874(19) 0.0488(7) Uani 1 1 d . . . . .
H37A H 0.5608 1.3051 0.7380 0.073 Uiso 1 1 calc R U . . .
H37B H 0.6072 1.1942 0.7386 0.073 Uiso 1 1 calc R U . . .
H37C H 0.4810 1.2317 0.7643 0.073 Uiso 1 1 calc R U . . .
C38 C 0.6537(3) 1.1544(2) 0.4653(2) 0.0595(9) Uani 1 1 d . . . . .
C39 C 0.3506(2) 1.4339(2) 0.5013(2) 0.0516(8) Uani 1 1 d . . . . .
H39A H 0.3761 1.4939 0.4890 0.077 Uiso 1 1 calc R U . . .
H39B H 0.2836 1.4388 0.5390 0.077 Uiso 1 1 calc R U . . .
H39C H 0.3376 1.4212 0.4529 0.077 Uiso 1 1 calc R U . . .
C40 C 0.1689(2) 1.41908(17) 0.84859(15) 0.0321(5) Uani 1 1 d . . . . .
C41 C 0.0605(2) 1.46236(18) 0.85081(16) 0.0357(6) Uani 1 1 d . . . . .
C42 C -0.0117(2) 1.4393(2) 0.91910(18) 0.0431(7) Uani 1 1 d . . . . .
H42 H -0.0857 1.4688 0.9205 0.052 Uiso 1 1 calc R U . . .
C43 C 0.0212(3) 1.3749(2) 0.98453(17) 0.0463(8) Uani 1 1 d . . . . .
C44 C 0.1299(3) 1.3358(2) 0.98209(18) 0.0494(8) Uani 1 1 d . . . . .
H44 H 0.1542 1.2927 1.0274 0.059 Uiso 1 1 calc R U . . .
C45 C 0.2043(2) 1.3574(2) 0.91576(17) 0.0408(6) Uani 1 1 d . . . . .
C46 C 0.0171(3) 1.5348(2) 0.7826(2) 0.0556(8) Uani 1 1 d . . . . .
H46A H -0.0544 1.5263 0.7795 0.083 Uiso 1 1 calc R U . . .
H46B H 0.0658 1.5259 0.7336 0.083 Uiso 1 1 calc R U . . .
H46C H 0.0117 1.5992 0.7903 0.083 Uiso 1 1 calc R U . . .
C47 C -0.0596(3) 1.3478(3) 1.0567(2) 0.0700(12) Uani 1 1 d . . . . .
H47A H -0.1084 1.4056 1.0699 0.105 Uiso 1 1 calc R U . . .
H47B H -0.0215 1.3134 1.1010 0.105 Uiso 1 1 calc R U . . .
H47C H -0.1013 1.3067 1.0459 0.105 Uiso 1 1 calc R U . . .
C48 C 0.3228(3) 1.3164(3) 0.9165(2) 0.0626(9) Uani 1 1 d . . . . .
H48A H 0.3341 1.2810 0.9697 0.094 Uiso 1 1 calc R U . . .
H48B H 0.3627 1.3683 0.9005 0.094 Uiso 1 1 calc R U . . .
H48C H 0.3487 1.2731 0.8798 0.094 Uiso 1 1 calc R U . . .
C49 C 0.1345(2) 1.3028(2) 0.56000(16) 0.0415(7) Uani 1 1 d . . . . .
H49 H 0.1820 1.2498 0.5418 0.050 Uiso 1 1 calc R U . . .
C50 C 0.0923(2) 1.3800(2) 0.50481(16) 0.0432(7) Uani 1 1 d . . . . .
H50 H 0.1112 1.3790 0.4504 0.052 Uiso 1 1 calc R U . . .
C51 C 0.0236(2) 1.45758(16) 0.52835(14) 0.0297(5) Uani 1 1 d . . . . .
C52 C 0.0007(4) 1.4528(3) 0.60725(19) 0.0896(17) Uani 1 1 d . . . . .
H52 H -0.0469 1.5044 0.6272 0.108 Uiso 1 1 calc R U . . .
C53 C 0.0462(4) 1.3734(2) 0.65854(19) 0.0874(16) Uani 1 1 d . . . . .
H53 H 0.0284 1.3727 0.7133 0.105 Uiso 1 1 calc R U . . .
C54 C 0.2911(3) 1.0847(3) 0.93117(19) 0.0586(10) Uani 1 1 d . . . . .
H54 H 0.2171 1.1104 0.9462 0.070 Uiso 1 1 calc R U . . .
C55 C 0.3563(3) 1.0540(3) 0.98854(19) 0.0595(10) Uani 1 1 d . . . . .
H55 H 0.3267 1.0593 1.0413 0.071 Uiso 1 1 calc R U . . .
C56 C 0.4634(2) 1.01604(17) 0.96991(15) 0.0326(6) Uani 1 1 d . . . . .
C57 C 0.4985(3) 1.0098(3) 0.89345(19) 0.0604(10) Uani 1 1 d . . . . .
H57 H 0.5719 0.9830 0.8773 0.072 Uiso 1 1 calc R U . . .
C58 C 0.4285(3) 1.0419(3) 0.83904(18) 0.0562(9) Uani 1 1 d . . . . .
H58 H 0.4559 1.0359 0.7862 0.067 Uiso 1 1 calc R U . . .
C59 C 0.6581(6) 0.4963(7) 0.9661(5) 0.202(5) Uani 1 1 d . . . . .
H59A H 0.5851 0.5303 0.9828 0.304 Uiso 1 1 calc R U . . .
H59B H 0.7105 0.5331 0.9682 0.304 Uiso 1 1 calc R U . . .
H59C H 0.6723 0.4335 1.0012 0.304 Uiso 1 1 calc R U . . .
C60 C 0.6678(5) 0.4842(5) 0.8839(4) 0.117(2) Uani 1 1 d . . . . .
C61 C 0.7460(4) 0.4111(4) 0.8611(4) 0.0937(16) Uani 1 1 d . . . . .
H61 H 0.7916 0.3707 0.8968 0.112 Uiso 1 1 calc R U . . .
C62 C 0.7583(5) 0.3963(4) 0.7860(4) 0.1093(18) Uani 1 1 d . . . . .
H62 H 0.8125 0.3462 0.7689 0.131 Uiso 1 1 calc R U . . .
C63 C 0.6893(8) 0.4569(6) 0.7357(4) 0.153(3) Uani 1 1 d . . . . .
H63 H 0.6913 0.4539 0.6827 0.183 Uiso 1 1 calc R U . . .
C64 C 0.6105(8) 0.5283(6) 0.7789(10) 0.222(7) Uani 1 1 d . . . . .
H64 H 0.5591 0.5705 0.7485 0.267 Uiso 1 1 calc R U . . .
C65 C 0.6014(14) 0.5405(13) 0.8378(10) 0.088(5) Uani 0.3819 1 d . . P . .
H65 H 0.5472 0.5903 0.8552 0.106 Uiso 0.3819 1 calc R U P . .
C66 C 0.7918(5) 0.8068(6) 0.8047(3) 0.138(3) Uani 1 1 d . . . . .
H66A H 0.7603 0.8590 0.8325 0.207 Uiso 1 1 calc R U . . .
H66B H 0.8690 0.8050 0.7875 0.207 Uiso 1 1 calc R U . . .
H66C H 0.7812 0.7461 0.8401 0.207 Uiso 1 1 calc R U . . .
C67 C 0.7391(4) 0.8221(4) 0.7359(3) 0.0843(14) Uani 1 1 d . . . . .
C68 C 0.7380(4) 0.7476(4) 0.7038(4) 0.0966(16) Uani 1 1 d . . . . .
H68 H 0.7719 0.6846 0.7261 0.116 Uiso 1 1 calc R U . . .
C69 C 0.6867(4) 0.7642(5) 0.6376(4) 0.1038(17) Uani 1 1 d . . . . .
H69 H 0.6884 0.7126 0.6143 0.125 Uiso 1 1 calc R U . . .
C70 C 0.6358(4) 0.8521(5) 0.6075(3) 0.0953(17) Uani 1 1 d . . . . .
H70 H 0.6008 0.8633 0.5631 0.114 Uiso 1 1 calc R U . . .
C71 C 0.6351(4) 0.9279(4) 0.6428(3) 0.0885(14) Uani 1 1 d . . . . .
H71 H 0.5980 0.9906 0.6229 0.106 Uiso 1 1 calc R U . . .
C72 C 0.6862(3) 0.9115(3) 0.7037(3) 0.0773(12) Uani 1 1 d . . . . .
H72 H 0.6862 0.9637 0.7258 0.093 Uiso 1 1 calc R U . . .
N1 N 0.11216(17) 1.29902(14) 0.63645(12) 0.0306(5) Uani 1 1 d . . . . .
N2 N 0.32569(18) 1.08031(14) 0.85648(12) 0.0318(5) Uani 1 1 d . . . . .
O1 O 0.13560(13) 1.04848(11) 0.75107(10) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.27622(12) 1.29225(10) 0.74238(9) 0.0226(3) Uani 1 1 d . . . . .
Th1 Th 0.20587(2) 1.16920(2) 0.74570(2) 0.01802(3) Uani 1 1 d . . . . .
B1 B 0.0344(3) 1.2154(2) 0.85176(18) 0.0311(6) Uani 1 1 d . . . . .
B2 B 0.3505(3) 1.1009(2) 0.6318(2) 0.0377(7) Uani 1 1 d . . . . .
H01B H 0.014(2) 1.215(2) 0.7919(19) 0.051(9) Uiso 1 1 d . . . . .
H05B H 0.263(3) 1.109(2) 0.6220(18) 0.051(9) Uiso 1 1 d . . . . .
H07B H 0.406(2) 1.074(2) 0.5850(19) 0.050(9) Uiso 1 1 d . . . . .
H03B H -0.035(3) 1.230(2) 0.8930(19) 0.050(9) Uiso 1 1 d . . . . .
H02B H 0.078(3) 1.145(2) 0.8696(19) 0.053(9) Uiso 1 1 d . . . . .
H04B H 0.088(3) 1.262(2) 0.8379(19) 0.057(10) Uiso 1 1 d . . . . .
H08B H 0.354(3) 1.051(3) 0.690(2) 0.075(11) Uiso 1 1 d . . . . .
H06B H 0.354(3) 1.174(3) 0.634(2) 0.090(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.342(3) . ?
C1 C6 1.400(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.392(3) . ?
C2 C16 1.487(4) . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.495(3) . ?
C7 C8 1.400(4) . ?
C7 C12 1.406(4) . ?
C8 C9 1.389(4) . ?
C8 C13 1.508(4) . ?
C9 C10 1.379(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(5) . ?
C10 C14 1.505(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C15 1.508(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(4) . ?
C16 C17 1.403(4) . ?
C17 C18 1.396(4) . ?
C17 C22 1.505(4) . ?
C18 C19 1.383(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 C23 1.517(4) . ?
C20 C21 1.394(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.500(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.354(3) . ?
C25 C30 1.401(3) . ?
C25 C26 1.412(3) . ?
C26 C27 1.388(4) . ?
C26 C40 1.490(4) . ?
C27 C28 1.388(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.377(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.496(3) . ?
C31 C36 1.391(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.395(4) . ?
C32 C37 1.500(4) . ?
C33 C34 1.382(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.383(4) . ?
C34 C38 1.516(4) . ?
C35 C36 1.387(4) . ?
C35 H35 0.9500 . ?
C36 C39 1.515(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.391(4) . ?
C40 C45 1.394(4) . ?
C41 C42 1.392(4) . ?
C41 C46 1.506(4) . ?
C42 C43 1.375(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.382(5) . ?
C43 C47 1.513(4) . ?
C44 C45 1.382(4) . ?
C44 H44 0.9500 . ?
C45 C48 1.508(4) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N1 1.318(3) . ?
C49 C50 1.386(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.366(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.358(4) . ?
C51 C51 1.486(4) 2_586 ?
C52 C53 1.379(4) . ?
C52 H52 0.9500 . ?
C53 N1 1.307(4) . ?
C53 H53 0.9500 . ?
C54 N2 1.322(4) . ?
C54 C55 1.378(4) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(4) . ?
C55 H55 0.9500 . ?
C56 C57 1.359(4) . ?
C56 C56 1.490(4) 2_677 ?
C57 C58 1.381(4) . ?
C57 H57 0.9500 . ?
C58 N2 1.319(4) . ?
C58 H58 0.9500 . ?
C59 C60 1.491(9) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C65 1.306(16) . ?
C60 C61 1.367(8) . ?
C61 C62 1.375(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.393(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.515(13) . ?
C63 H63 0.9500 . ?
C64 C65 1.083(19) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C67 1.465(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.365(7) . ?
C67 C72 1.372(6) . ?
C68 C69 1.410(8) . ?
C68 H68 0.9500 . ?
C69 C70 1.337(7) . ?
C69 H69 0.9500 . ?
C70 C71 1.413(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.325(7) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
N1 Th1 2.6263(19) . ?
N2 Th1 2.6442(19) . ?
O1 Th1 2.1682(15) . ?
O2 Th1 2.2096(15) . ?
Th1 B1 2.667(3) . ?
Th1 B2 2.673(3) . ?
Th1 H01B 2.43(3) . ?
Th1 H05B 2.48(3) . ?
Th1 H02B 2.47(3) . ?
Th1 H04B 2.44(3) . ?
Th1 H08B 2.47(4) . ?
Th1 H06B 2.45(4) . ?
B1 H01B 1.15(3) . ?
B1 H03B 1.05(3) . ?
B1 H02B 1.07(3) . ?
B1 H04B 1.05(3) . ?
B2 H05B 1.16(3) . ?
B2 H07B 1.07(3) . ?
B2 H08B 1.12(4) . ?
B2 H06B 1.10(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 120.2(2) . . ?
O1 C1 C2 119.5(2) . . ?
C6 C1 C2 120.4(2) . . ?
C3 C2 C1 118.0(2) . . ?
C3 C2 C16 119.2(2) . . ?
C1 C2 C16 122.7(2) . . ?
C4 C3 C2 121.9(2) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.4(2) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 119.0(2) . . ?
C5 C6 C7 118.8(2) . . ?
C1 C6 C7 122.2(2) . . ?
C8 C7 C12 119.4(2) . . ?
C8 C7 C6 120.2(2) . . ?
C12 C7 C6 120.2(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C13 119.5(3) . . ?
C7 C8 C13 121.2(2) . . ?
C10 C9 C8 122.3(3) . . ?
C10 C9 H9 118.9 . . ?
C8 C9 H9 118.9 . . ?
C9 C10 C11 117.7(3) . . ?
C9 C10 C14 121.6(3) . . ?
C11 C10 C14 120.7(3) . . ?
C10 C11 C12 122.3(3) . . ?
C10 C11 H11 118.9 . . ?
C12 C11 H11 118.9 . . ?
C11 C12 C7 119.0(3) . . ?
C11 C12 C15 120.1(3) . . ?
C7 C12 C15 120.8(3) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 119.6(3) . . ?
C21 C16 C2 121.1(2) . . ?
C17 C16 C2 119.1(2) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C22 119.5(3) . . ?
C16 C17 C22 121.3(3) . . ?
C19 C18 C17 121.8(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C23 121.3(3) . . ?
C18 C19 C23 120.6(3) . . ?
C19 C20 C21 122.3(3) . . ?
C19 C20 H20 118.9 . . ?
C21 C20 H20 118.9 . . ?
C20 C21 C16 119.1(3) . . ?
C20 C21 C24 119.6(3) . . ?
C16 C21 C24 121.3(3) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C30 120.4(2) . . ?
O2 C25 C26 120.1(2) . . ?
C30 C25 C26 119.4(2) . . ?
C27 C26 C25 119.0(2) . . ?
C27 C26 C40 118.3(2) . . ?
C25 C26 C40 122.7(2) . . ?
C28 C27 C26 121.7(3) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 118.7(3) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C28 C29 C30 121.6(3) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C29 C30 C25 119.3(2) . . ?
C29 C30 C31 117.9(2) . . ?
C25 C30 C31 122.8(2) . . ?
C36 C31 C32 119.8(2) . . ?
C36 C31 C30 120.0(2) . . ?
C32 C31 C30 120.0(3) . . ?
C33 C32 C31 118.9(3) . . ?
C33 C32 C37 120.1(3) . . ?
C31 C32 C37 121.0(3) . . ?
C34 C33 C32 121.9(3) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 118.0(3) . . ?
C33 C34 C38 121.0(3) . . ?
C35 C34 C38 120.9(3) . . ?
C34 C35 C36 121.9(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C31 119.4(2) . . ?
C35 C36 C39 119.1(3) . . ?
C31 C36 C39 121.5(3) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 119.7(2) . . ?
C41 C40 C26 120.4(2) . . ?
C45 C40 C26 119.7(3) . . ?
C40 C41 C42 119.1(3) . . ?
C40 C41 C46 122.9(3) . . ?
C42 C41 C46 118.0(3) . . ?
C43 C42 C41 121.9(3) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 118.0(3) . . ?
C42 C43 C47 120.8(3) . . ?
C44 C43 C47 121.3(3) . . ?
C45 C44 C43 122.0(3) . . ?
C45 C44 H44 119.0 . . ?
C43 C44 H44 119.0 . . ?
C44 C45 C40 119.3(3) . . ?
C44 C45 C48 120.4(3) . . ?
C40 C45 C48 120.3(3) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 123.3(3) . . ?
N1 C49 H49 118.3 . . ?
C50 C49 H49 118.3 . . ?
C51 C50 C49 120.3(3) . . ?
C51 C50 H50 119.9 . . ?
C49 C50 H50 119.9 . . ?
C52 C51 C50 115.9(2) . . ?
C52 C51 C51 121.6(3) . 2_586 ?
C50 C51 C51 122.5(3) . 2_586 ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
N1 C53 C52 124.0(3) . . ?
N1 C53 H53 118.0 . . ?
C52 C53 H53 118.0 . . ?
N2 C54 C55 123.8(3) . . ?
N2 C54 H54 118.1 . . ?
C55 C54 H54 118.1 . . ?
C56 C55 C54 120.3(3) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C57 C56 C55 115.9(2) . . ?
C57 C56 C56 122.3(3) . 2_677 ?
C55 C56 C56 121.7(3) . 2_677 ?
C56 C57 C58 120.7(3) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 H57 119.7 . . ?
N2 C58 C57 123.5(3) . . ?
N2 C58 H58 118.2 . . ?
C57 C58 H58 118.2 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C65 C60 C61 122.8(9) . . ?
C65 C60 C59 120.1(9) . . ?
C61 C60 C59 117.2(8) . . ?
C60 C61 C62 119.6(6) . . ?
C60 C61 H61 120.2 . . ?
C62 C61 H61 120.2 . . ?
C61 C62 C63 118.2(7) . . ?
C61 C62 H62 120.9 . . ?
C63 C62 H62 120.9 . . ?
C62 C63 C64 109.4(7) . . ?
C62 C63 H63 125.3 . . ?
C64 C63 H63 125.3 . . ?
C65 C64 C63 132.4(14) . . ?
C65 C64 H64 113.8 . . ?
C63 C64 H64 113.8 . . ?
C64 C65 C60 117.6(16) . . ?
C64 C65 H65 121.2 . . ?
C60 C65 H65 121.2 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 118.2(5) . . ?
C68 C67 C66 121.0(6) . . ?
C72 C67 C66 120.7(6) . . ?
C67 C68 C69 120.0(5) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 120.5(6) . . ?
C70 C69 H69 119.8 . . ?
C68 C69 H69 119.8 . . ?
C69 C70 C71 118.8(5) . . ?
C69 C70 H70 120.6 . . ?
C71 C70 H70 120.6 . . ?
C72 C71 C70 120.0(5) . . ?
C72 C71 H71 120.0 . . ?
C70 C71 H71 120.0 . . ?
C71 C72 C67 122.6(5) . . ?
C71 C72 H72 118.7 . . ?
C67 C72 H72 118.7 . . ?
C53 N1 C49 116.0(2) . . ?
C53 N1 Th1 116.96(18) . . ?
C49 N1 Th1 126.46(17) . . ?
C58 N2 C54 115.7(2) . . ?
C58 N2 Th1 121.63(18) . . ?
C54 N2 Th1 121.82(18) . . ?
C1 O1 Th1 161.09(15) . . ?
C25 O2 Th1 166.01(15) . . ?
O1 Th1 O2 179.00(6) . . ?
O1 Th1 N1 101.54(6) . . ?
O2 Th1 N1 78.93(6) . . ?
O1 Th1 N2 95.27(6) . . ?
O2 Th1 N2 84.26(6) . . ?
N1 Th1 N2 163.19(7) . . ?
O1 Th1 B1 84.25(8) . . ?
O2 Th1 B1 94.88(7) . . ?
N1 Th1 B1 89.19(9) . . ?
N2 Th1 B1 92.02(9) . . ?
O1 Th1 B2 83.96(8) . . ?
O2 Th1 B2 96.95(8) . . ?
N1 Th1 B2 88.61(9) . . ?
N2 Th1 B2 93.68(9) . . ?
B1 Th1 B2 167.33(10) . . ?
O1 Th1 H01B 73.1(7) . . ?
O2 Th1 H01B 106.3(7) . . ?
N1 Th1 H01B 69.7(7) . . ?
N2 Th1 H01B 115.5(8) . . ?
B1 Th1 H01B 25.6(8) . . ?
B2 Th1 H01B 143.9(8) . . ?
O1 Th1 H05B 68.5(7) . . ?
O2 Th1 H05B 112.5(7) . . ?
N1 Th1 H05B 72.9(7) . . ?
N2 Th1 H05B 114.4(7) . . ?
B1 Th1 H05B 142.9(7) . . ?
B2 Th1 H05B 25.6(7) . . ?
H01B Th1 H05B 118.3(11) . . ?
O1 Th1 H02B 71.2(8) . . ?
O2 Th1 H02B 107.8(8) . . ?
N1 Th1 H02B 110.7(8) . . ?
N2 Th1 H02B 74.3(8) . . ?
B1 Th1 H02B 23.6(8) . . ?
B2 Th1 H02B 150.9(8) . . ?
H01B Th1 H02B 41.5(10) . . ?
H05B Th1 H02B 139.3(11) . . ?
O1 Th1 H04B 107.5(8) . . ?
O2 Th1 H04B 71.6(8) . . ?
N1 Th1 H04B 85.5(8) . . ?
N2 Th1 H04B 89.1(8) . . ?
B1 Th1 H04B 23.3(8) . . ?
B2 Th1 H04B 167.9(8) . . ?
H01B Th1 H04B 42.0(10) . . ?
H05B Th1 H04B 156.2(11) . . ?
H02B Th1 H04B 41.0(10) . . ?
O1 Th1 H08B 74.4(9) . . ?
O2 Th1 H08B 106.3(9) . . ?
N1 Th1 H08B 112.6(9) . . ?
N2 Th1 H08B 72.3(9) . . ?
B1 Th1 H08B 151.9(9) . . ?
B2 Th1 H08B 24.7(9) . . ?
H01B Th1 H08B 147.1(12) . . ?
H05B Th1 H08B 42.2(11) . . ?
H02B Th1 H08B 128.7(12) . . ?
H04B Th1 H08B 161.4(12) . . ?
O1 Th1 H06B 107.7(10) . . ?
O2 Th1 H06B 73.3(10) . . ?
N1 Th1 H06B 78.7(10) . . ?
N2 Th1 H06B 96.8(10) . . ?
B1 Th1 H06B 164.4(10) . . ?
B2 Th1 H06B 24.4(10) . . ?
H01B Th1 H06B 147.6(13) . . ?
H05B Th1 H06B 41.9(12) . . ?
H02B Th1 H06B 170.7(12) . . ?
H04B Th1 H06B 143.6(13) . . ?
H08B Th1 H06B 43.8(13) . . ?
Th1 B1 H01B 65.8(15) . . ?
Th1 B1 H03B 176.7(17) . . ?
H01B B1 H03B 112(2) . . ?
Th1 B1 H02B 67.6(17) . . ?
H01B B1 H02B 103(2) . . ?
H03B B1 H02B 111(2) . . ?
Th1 B1 H04B 66.4(18) . . ?
H01B B1 H04B 105(2) . . ?
H03B B1 H04B 117(2) . . ?
H02B B1 H04B 108(2) . . ?
Th1 B2 H05B 67.8(16) . . ?
Th1 B2 H07B 177.9(17) . . ?
H05B B2 H07B 110(2) . . ?
Th1 B2 H08B 67.5(19) . . ?
H05B B2 H08B 103(2) . . ?
H07B B2 H08B 114(3) . . ?
Th1 B2 H06B 67(2) . . ?
H05B B2 H06B 103(3) . . ?
H07B B2 H06B 114(3) . . ?
H08B B2 H06B 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -176.7(2) . . . . ?
C6 C1 C2 C3 3.9(4) . . . . ?
O1 C1 C2 C16 7.0(4) . . . . ?
C6 C1 C2 C16 -172.3(2) . . . . ?
C1 C2 C3 C4 -2.1(4) . . . . ?
C16 C2 C3 C4 174.3(3) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 0.8(4) . . . . ?
C4 C5 C6 C7 -178.7(3) . . . . ?
O1 C1 C6 C5 177.3(2) . . . . ?
C2 C1 C6 C5 -3.3(4) . . . . ?
O1 C1 C6 C7 -3.2(4) . . . . ?
C2 C1 C6 C7 176.2(2) . . . . ?
C5 C6 C7 C8 -68.7(3) . . . . ?
C1 C6 C7 C8 111.8(3) . . . . ?
C5 C6 C7 C12 106.7(3) . . . . ?
C1 C6 C7 C12 -72.8(3) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 174.7(2) . . . . ?
C12 C7 C8 C13 179.0(2) . . . . ?
C6 C7 C8 C13 -5.7(4) . . . . ?
C7 C8 C9 C10 0.1(4) . . . . ?
C13 C8 C9 C10 -179.6(3) . . . . ?
C8 C9 C10 C11 1.1(4) . . . . ?
C8 C9 C10 C14 -178.4(3) . . . . ?
C9 C10 C11 C12 -1.7(4) . . . . ?
C14 C10 C11 C12 177.8(3) . . . . ?
C10 C11 C12 C7 1.1(4) . . . . ?
C10 C11 C12 C15 -176.9(3) . . . . ?
C8 C7 C12 C11 0.1(4) . . . . ?
C6 C7 C12 C11 -175.2(2) . . . . ?
C8 C7 C12 C15 178.1(2) . . . . ?
C6 C7 C12 C15 2.7(4) . . . . ?
C3 C2 C16 C21 71.3(3) . . . . ?
C1 C2 C16 C21 -112.5(3) . . . . ?
C3 C2 C16 C17 -103.0(3) . . . . ?
C1 C2 C16 C17 73.2(3) . . . . ?
C21 C16 C17 C18 -0.6(4) . . . . ?
C2 C16 C17 C18 173.7(2) . . . . ?
C21 C16 C17 C22 -178.8(2) . . . . ?
C2 C16 C17 C22 -4.4(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C22 C17 C18 C19 177.8(3) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C17 C18 C19 C23 -177.6(3) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C23 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C16 0.3(4) . . . . ?
C19 C20 C21 C24 179.8(3) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
C2 C16 C21 C20 -173.6(2) . . . . ?
C17 C16 C21 C24 -178.9(3) . . . . ?
C2 C16 C21 C24 6.9(4) . . . . ?
O2 C25 C26 C27 -175.1(3) . . . . ?
C30 C25 C26 C27 4.6(4) . . . . ?
O2 C25 C26 C40 4.6(4) . . . . ?
C30 C25 C26 C40 -175.6(3) . . . . ?
C25 C26 C27 C28 -1.0(6) . . . . ?
C40 C26 C27 C28 179.2(4) . . . . ?
C26 C27 C28 C29 -2.0(7) . . . . ?
C27 C28 C29 C30 1.3(7) . . . . ?
C28 C29 C30 C25 2.3(6) . . . . ?
C28 C29 C30 C31 -177.5(4) . . . . ?
O2 C25 C30 C29 174.5(3) . . . . ?
C26 C25 C30 C29 -5.3(4) . . . . ?
O2 C25 C30 C31 -5.7(4) . . . . ?
C26 C25 C30 C31 174.6(3) . . . . ?
C29 C30 C31 C36 -68.3(4) . . . . ?
C25 C30 C31 C36 111.9(3) . . . . ?
C29 C30 C31 C32 107.3(3) . . . . ?
C25 C30 C31 C32 -72.5(4) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
C30 C31 C32 C33 -176.1(2) . . . . ?
C36 C31 C32 C37 178.7(2) . . . . ?
C30 C31 C32 C37 3.1(4) . . . . ?
C31 C32 C33 C34 -0.1(4) . . . . ?
C37 C32 C33 C34 -179.3(3) . . . . ?
C32 C33 C34 C35 0.3(4) . . . . ?
C32 C33 C34 C38 -179.6(3) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C38 C34 C35 C36 -180.0(3) . . . . ?
C34 C35 C36 C31 -0.8(4) . . . . ?
C34 C35 C36 C39 178.8(3) . . . . ?
C32 C31 C36 C35 0.9(4) . . . . ?
C30 C31 C36 C35 176.5(2) . . . . ?
C32 C31 C36 C39 -178.6(2) . . . . ?
C30 C31 C36 C39 -3.0(4) . . . . ?
C27 C26 C40 C41 67.8(4) . . . . ?
C25 C26 C40 C41 -111.9(3) . . . . ?
C27 C26 C40 C45 -107.4(3) . . . . ?
C25 C26 C40 C45 72.9(4) . . . . ?
C45 C40 C41 C42 -3.3(4) . . . . ?
C26 C40 C41 C42 -178.5(2) . . . . ?
C45 C40 C41 C46 175.8(3) . . . . ?
C26 C40 C41 C46 0.6(4) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C46 C41 C42 C43 -179.1(3) . . . . ?
C41 C42 C43 C44 2.6(4) . . . . ?
C41 C42 C43 C47 -177.2(3) . . . . ?
C42 C43 C44 C45 -1.9(4) . . . . ?
C47 C43 C44 C45 177.9(3) . . . . ?
C43 C44 C45 C40 -1.3(4) . . . . ?
C43 C44 C45 C48 177.5(3) . . . . ?
C41 C40 C45 C44 3.9(4) . . . . ?
C26 C40 C45 C44 179.2(2) . . . . ?
C41 C40 C45 C48 -174.9(3) . . . . ?
C26 C40 C45 C48 0.4(4) . . . . ?
N1 C49 C50 C51 -0.1(5) . . . . ?
C49 C50 C51 C52 -0.2(5) . . . . ?
C49 C50 C51 C51 179.7(3) . . . 2_586 ?
C50 C51 C52 C53 0.3(7) . . . . ?
C51 C51 C52 C53 -179.6(4) 2_586 . . . ?
C51 C52 C53 N1 -0.2(9) . . . . ?
N2 C54 C55 C56 -0.3(6) . . . . ?
C54 C55 C56 C57 -1.0(5) . . . . ?
C54 C55 C56 C56 178.8(4) . . . 2_677 ?
C55 C56 C57 C58 1.0(5) . . . . ?
C56 C56 C57 C58 -178.8(4) 2_677 . . . ?
C56 C57 C58 N2 0.4(6) . . . . ?
C65 C60 C61 C62 1.5(13) . . . . ?
C59 C60 C61 C62 179.8(6) . . . . ?
C60 C61 C62 C63 -0.4(8) . . . . ?
C61 C62 C63 C64 -1.1(9) . . . . ?
C62 C63 C64 C65 2(2) . . . . ?
C63 C64 C65 C60 -1(3) . . . . ?
C61 C60 C65 C64 -1(3) . . . . ?
C59 C60 C65 C64 -178.9(16) . . . . ?
C72 C67 C68 C69 2.2(7) . . . . ?
C66 C67 C68 C69 180.0(5) . . . . ?
C67 C68 C69 C70 -2.3(8) . . . . ?
C68 C69 C70 C71 0.5(8) . . . . ?
C69 C70 C71 C72 1.4(7) . . . . ?
C70 C71 C72 C67 -1.5(7) . . . . ?
C68 C67 C72 C71 -0.3(7) . . . . ?
C66 C67 C72 C71 -178.1(5) . . . . ?
C52 C53 N1 C49 -0.1(7) . . . . ?
C52 C53 N1 Th1 171.9(4) . . . . ?
C50 C49 N1 C53 0.3(5) . . . . ?
C50 C49 N1 Th1 -170.9(2) . . . . ?
C57 C58 N2 C54 -1.6(5) . . . . ?
C57 C58 N2 Th1 168.3(3) . . . . ?
C55 C54 N2 C58 1.6(5) . . . . ?
C55 C54 N2 Th1 -168.3(3) . . . . ?
C6 C1 O1 Th1 -86.9(5) . . . . ?
C2 C1 O1 Th1 93.7(5) . . . . ?
C30 C25 O2 Th1 -89.3(7) . . . . ?
C26 C25 O2 Th1 90.4(7) . . . . ?

_refine_diff_density_max         0.763
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.074

_shelxl_version_number           2014-3

_database_code_depnum_ccdc_archive 'CCDC 1019329'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_platon_sqd

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C88.35 H83.35 Cl2 N7 O2 Th'
_chemical_formula_sum            'C88.35 H83.35 Cl2 N7 O2 Th'
_chemical_formula_weight         1578.18

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Th Th -7.2400 8.8979 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.342(5)
_cell_length_b                   14.040(5)
_cell_length_c                   23.743(5)
_cell_angle_alpha                95.480(5)
_cell_angle_beta                 104.752(5)
_cell_angle_gamma                110.128(5)
_cell_volume                     3955(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    12812
_cell_measurement_theta_min      3.2740
_cell_measurement_theta_max      27.7040

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.5197
_exptl_crystal_size_mid          0.0466
_exptl_crystal_size_min          0.0361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1605
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77411
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;


_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            46423
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.06
_diffrn_reflns_theta_max         27.49
_reflns_number_total             18134
_reflns_number_gt                13670
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;

_computing_structure_solution    'SIR-92 (Siemans, 1995)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.000  0.000  0.500       291        49 ' '
   2  0.499  0.038  0.393        11         2 ' '
   3  0.500  0.962  0.607        11         2 ' '
_platon_squeeze_void_probe_radius                  1.20
_platon_squeeze_details                           ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         18134
_refine_ls_number_parameters     886
_refine_ls_number_restraints     215
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9144(4) 0.2634(4) 0.7392(2) 0.0307(12) Uani 1 1 d . . .
C2 C 0.9208(4) 0.1753(4) 0.7610(2) 0.0362(13) Uani 1 1 d . . .
C3 C 0.8215(5) 0.0876(5) 0.7500(3) 0.0521(17) Uani 1 1 d . . .
H3 H 0.8249 0.0286 0.7657 0.063 Uiso 1 1 calc R . .
C4 C 0.7193(5) 0.0855(5) 0.7168(4) 0.063(2) Uani 1 1 d . . .
H4 H 0.6529 0.0258 0.7097 0.075 Uiso 1 1 calc R . .
C5 C 0.7146(5) 0.1714(5) 0.6939(3) 0.0566(18) Uani 1 1 d . . .
H5 H 0.6442 0.1695 0.6707 0.068 Uiso 1 1 calc R . .
C6 C 0.8095(4) 0.2602(5) 0.7039(3) 0.0416(14) Uani 1 1 d . . .
C7 C 0.7946(5) 0.3447(5) 0.6739(3) 0.0496(17) Uani 1 1 d . . .
C8 C 0.7705(5) 0.4208(5) 0.7022(4) 0.060(2) Uani 1 1 d . . .
C9 C 0.7489(6) 0.4964(7) 0.6707(5) 0.090(3) Uani 1 1 d . . .
H9 H 0.7322 0.5497 0.6891 0.108 Uiso 1 1 calc R . .
C10 C 0.7528(8) 0.4907(8) 0.6117(6) 0.105(4) Uani 1 1 d D . .
C11 C 0.7718(8) 0.4140(8) 0.5857(5) 0.106(4) Uani 1 1 d . . .
H11 H 0.7699 0.4100 0.5453 0.127 Uiso 1 1 calc R . .
C12 C 0.7941(6) 0.3405(7) 0.6142(4) 0.073(3) Uani 1 1 d . . .
C13 C 0.7681(6) 0.4247(6) 0.7649(4) 0.073(2) Uani 1 1 d . . .
H13A H 0.7162 0.3579 0.7683 0.110 Uiso 1 1 calc R . .
H13B H 0.7432 0.4795 0.7763 0.110 Uiso 1 1 calc R . .
H13C H 0.8436 0.4391 0.7913 0.110 Uiso 1 1 calc R . .
C14 C 0.7249(14) 0.5796(9) 0.5838(7) 0.238(11) Uani 1 1 d D . .
H14A H 0.7728 0.6466 0.6105 0.356 Uiso 1 1 calc R . .
H14B H 0.6460 0.5678 0.5785 0.356 Uiso 1 1 calc R . .
H14C H 0.7386 0.5796 0.5452 0.356 Uiso 1 1 calc R . .
C15 C 0.8128(8) 0.2539(8) 0.5807(4) 0.101(3) Uani 1 1 d . . .
H15A H 0.7456 0.1901 0.5707 0.151 Uiso 1 1 calc R . .
H15B H 0.8771 0.2430 0.6057 0.151 Uiso 1 1 calc R . .
H15C H 0.8277 0.2727 0.5441 0.151 Uiso 1 1 calc R . .
C16 C 1.0281(4) 0.1665(4) 0.7926(2) 0.0357(13) Uani 1 1 d . . .
C17 C 1.0515(5) 0.1557(4) 0.8531(3) 0.0406(14) Uani 1 1 d . . .
C18 C 1.1485(5) 0.1421(5) 0.8799(3) 0.0504(17) Uani 1 1 d . . .
H18 H 1.1643 0.1355 0.9203 0.060 Uiso 1 1 calc R . .
C19 C 1.2253(5) 0.1376(4) 0.8498(3) 0.0470(16) Uani 1 1 d . . .
C20 C 1.1984(5) 0.1441(4) 0.7905(3) 0.0433(14) Uani 1 1 d . . .
H20 H 1.2481 0.1394 0.7689 0.052 Uiso 1 1 calc R . .
C21 C 1.1017(4) 0.1573(4) 0.7616(2) 0.0359(13) Uani 1 1 d . . .
C22 C 0.9717(6) 0.1522(5) 0.8882(3) 0.0586(19) Uani 1 1 d . . .
H22A H 0.9322 0.0804 0.8907 0.088 Uiso 1 1 calc R . .
H22B H 0.9171 0.1801 0.8685 0.088 Uiso 1 1 calc R . .
H22C H 1.0137 0.1939 0.9283 0.088 Uiso 1 1 calc R . .
C23 C 1.3317(5) 0.1247(5) 0.8813(3) 0.064(2) Uani 1 1 d . . .
H23A H 1.3472 0.0782 0.8543 0.096 Uiso 1 1 calc R . .
H23B H 1.3230 0.0952 0.9164 0.096 Uiso 1 1 calc R . .
H23C H 1.3942 0.1924 0.8937 0.096 Uiso 1 1 calc R . .
C24 C 1.0725(5) 0.1558(5) 0.6962(2) 0.0483(16) Uani 1 1 d . . .
H24A H 1.1220 0.1320 0.6797 0.072 Uiso 1 1 calc R . .
H24B H 1.0819 0.2257 0.6895 0.072 Uiso 1 1 calc R . .
H24C H 0.9943 0.1086 0.6766 0.072 Uiso 1 1 calc R . .
C25 C 1.3785(4) 0.7470(4) 0.7976(2) 0.0295(12) Uani 1 1 d . . .
C26 C 1.4002(4) 0.8339(4) 0.8408(2) 0.0338(12) Uani 1 1 d . . .
C27 C 1.4982(5) 0.9216(5) 0.8511(3) 0.0455(15) Uani 1 1 d . . .
H27 H 1.5129 0.9804 0.8800 0.055 Uiso 1 1 calc R . .
C28 C 1.5737(5) 0.9251(5) 0.8207(4) 0.0580(19) Uani 1 1 d . . .
H28 H 1.6414 0.9843 0.8298 0.070 Uiso 1 1 calc R . .
C29 C 1.5501(5) 0.8424(5) 0.7773(3) 0.0550(18) Uani 1 1 d . . .
H29 H 1.6011 0.8462 0.7553 0.066 Uiso 1 1 calc R . .
C30 C 1.4529(4) 0.7518(4) 0.7642(3) 0.0374(13) Uani 1 1 d . . .
C31 C 1.4352(5) 0.6660(5) 0.7162(3) 0.0402(14) Uani 1 1 d . . .
C32 C 1.4876(5) 0.5957(5) 0.7296(3) 0.0513(17) Uani 1 1 d . . .
C33 C 1.4860(7) 0.5259(7) 0.6846(4) 0.076(3) Uani 1 1 d . . .
H33 H 1.5261 0.4824 0.6943 0.092 Uiso 1 1 calc R . .
C34 C 1.4307(9) 0.5167(7) 0.6279(5) 0.089(3) Uani 1 1 d . . .
C35 C 1.3760(8) 0.5839(8) 0.6140(4) 0.088(3) Uani 1 1 d . . .
H35 H 1.3358 0.5779 0.5737 0.105 Uiso 1 1 calc R . .
C36 C 1.3787(6) 0.6618(6) 0.6585(3) 0.0587(19) Uani 1 1 d . . .
C37 C 1.5475(6) 0.5960(6) 0.7925(4) 0.064(2) Uani 1 1 d . . .
H37A H 1.4928 0.5727 0.8141 0.095 Uiso 1 1 calc R . .
H37B H 1.6012 0.6664 0.8121 0.095 Uiso 1 1 calc R . .
H37C H 1.5876 0.5493 0.7924 0.095 Uiso 1 1 calc R . .
C38 C 1.4270(14) 0.4366(10) 0.5763(6) 0.181(7) Uani 1 1 d . . .
H38A H 1.4459 0.3812 0.5925 0.272 Uiso 1 1 calc R . .
H38B H 1.4812 0.4714 0.5564 0.272 Uiso 1 1 calc R . .
H38C H 1.3514 0.4071 0.5476 0.272 Uiso 1 1 calc R . .
C39 C 1.3269(7) 0.7409(7) 0.6434(4) 0.079(2) Uani 1 1 d . . .
H39A H 1.2790 0.7430 0.6683 0.118 Uiso 1 1 calc R . .
H39B H 1.2817 0.7212 0.6015 0.118 Uiso 1 1 calc R . .
H39C H 1.3866 0.8094 0.6508 0.118 Uiso 1 1 calc R . .
C40 C 1.3218(4) 0.8416(4) 0.8745(2) 0.0318(12) Uani 1 1 d . . .
C41 C 1.2216(4) 0.8536(4) 0.8454(2) 0.0332(12) Uani 1 1 d . . .
C42 C 1.1550(5) 0.8711(4) 0.8782(3) 0.0376(13) Uani 1 1 d . . .
H42 H 1.0873 0.8780 0.8580 0.045 Uiso 1 1 calc R . .
C43 C 1.1831(5) 0.8789(5) 0.9383(3) 0.0455(15) Uani 1 1 d . . .
C44 C 1.2807(5) 0.8683(4) 0.9666(3) 0.0477(16) Uani 1 1 d . . .
H44 H 1.3006 0.8724 1.0084 0.057 Uiso 1 1 calc R . .
C45 C 1.3530(5) 0.8513(4) 0.9360(3) 0.0393(14) Uani 1 1 d . . .
C46 C 1.1938(5) 0.8576(5) 0.7805(2) 0.0442(15) Uani 1 1 d . . .
H46A H 1.1194 0.8606 0.7666 0.066 Uiso 1 1 calc R . .
H46B H 1.1939 0.7956 0.7578 0.066 Uiso 1 1 calc R . .
H46C H 1.2498 0.9194 0.7746 0.066 Uiso 1 1 calc R . .
C47 C 1.1101(6) 0.9014(6) 0.9730(3) 0.068(2) Uani 1 1 d . . .
H47A H 1.0520 0.8362 0.9736 0.102 Uiso 1 1 calc R . .
H47B H 1.0747 0.9456 0.9539 0.102 Uiso 1 1 calc R . .
H47C H 1.1565 0.9368 1.0138 0.102 Uiso 1 1 calc R . .
C48 C 1.4647(5) 0.8477(5) 0.9725(3) 0.0577(19) Uani 1 1 d . . .
H48A H 1.4912 0.8094 0.9470 0.087 Uiso 1 1 calc R . .
H48B H 1.4531 0.8129 1.0056 0.087 Uiso 1 1 calc R . .
H48C H 1.5207 0.9184 0.9883 0.087 Uiso 1 1 calc R . .
C49 C 1.3716(5) 0.5866(4) 0.9054(2) 0.0479(17) Uani 1 1 d . . .
H49 H 1.3693 0.6502 0.8961 0.058 Uiso 1 1 calc R . .
C50 C 1.4523(5) 0.5893(4) 0.9571(2) 0.0519(19) Uani 1 1 d . . .
H50 H 1.5038 0.6540 0.9816 0.062 Uiso 1 1 calc R . .
C51 C 1.4577(4) 0.5001(4) 0.9725(2) 0.0268(11) Uani 1 1 d . . .
C52 C 1.3808(5) 0.4100(5) 0.9345(3) 0.0509(18) Uani 1 1 d . . .
H52 H 1.3802 0.3452 0.9431 0.061 Uiso 1 1 calc R . .
C53 C 1.3041(5) 0.4130(5) 0.8837(3) 0.0501(18) Uani 1 1 d . . .
H53 H 1.2528 0.3493 0.8580 0.060 Uiso 1 1 calc R . .
C54 C 1.0544(7) 0.5747(7) 0.6335(3) 0.073(3) Uani 1 1 d . . .
H54 H 1.0515 0.6273 0.6607 0.088 Uiso 1 1 calc R . .
C55 C 1.0195(7) 0.5750(7) 0.5732(3) 0.078(3) Uani 1 1 d . . .
H55 H 0.9946 0.6274 0.5605 0.094 Uiso 1 1 calc R . .
C56 C 1.0207(5) 0.5016(8) 0.5325(2) 0.070(3) Uani 1 1 d . . .
C57 C 1.0622(7) 0.4340(10) 0.5546(3) 0.107(4) Uani 1 1 d . . .
H57 H 1.0682 0.3821 0.5284 0.128 Uiso 1 1 calc R . .
C58 C 1.0965(7) 0.4392(9) 0.6155(3) 0.096(4) Uani 1 1 d . . .
H58 H 1.1263 0.3903 0.6293 0.116 Uiso 1 1 calc R . .
C59 C 1.0998(5) 0.5938(5) 0.9056(2) 0.0452(16) Uani 1 1 d . . .
H59 H 1.1324 0.6583 0.8950 0.054 Uiso 1 1 calc R . .
C60 C 1.0670(5) 0.5943(4) 0.9560(2) 0.0438(15) Uani 1 1 d . . .
H60 H 1.0766 0.6580 0.9788 0.053 Uiso 1 1 calc R . .
C61 C 1.0200(4) 0.5024(4) 0.9733(2) 0.0271(11) Uani 1 1 d . . .
C62 C 1.0067(7) 0.4127(5) 0.9374(3) 0.060(2) Uani 1 1 d . . .
H62 H 0.9737 0.3472 0.9469 0.072 Uiso 1 1 calc R . .
C63 C 1.0421(6) 0.4194(5) 0.8873(3) 0.0524(18) Uani 1 1 d . . .
H63 H 1.0325 0.3568 0.8633 0.063 Uiso 1 1 calc R . .
N4 N 0.3242(5) 0.0889(6) 0.6339(2) 0.151(3) Uani 1 1 d GU . .
C64 C 0.3553(6) 0.1950(6) 0.6514(3) 0.144(4) Uani 1 1 d GU . .
H64 H 0.3276 0.2327 0.6246 0.172 Uiso 1 1 calc R . .
C65 C 0.4270(6) 0.2458(4) 0.7082(3) 0.111(3) Uani 1 1 d GU . .
H65 H 0.4483 0.3183 0.7202 0.134 Uiso 1 1 calc R . .
C66 C 0.4676(5) 0.1906(5) 0.7474(2) 0.085(2) Uani 1 1 d GU . .
C67 C 0.4365(5) 0.0845(5) 0.7299(3) 0.098(2) Uani 1 1 d GU . .
H67 H 0.4643 0.0468 0.7567 0.118 Uiso 1 1 calc R . .
C68 C 0.3648(6) 0.0337(4) 0.6731(3) 0.124(3) Uani 1 1 d GU . .
H68 H 0.3436 -0.0388 0.6611 0.149 Uiso 1 1 calc R . .
C69 C 0.6916(10) 0.2661(10) 0.8924(6) 0.124(3) Uani 1 1 d U . .
H69 H 0.7449 0.2400 0.9121 0.149 Uiso 1 1 calc R . .
C70 C 0.6227(8) 0.2112(8) 0.8367(5) 0.095(2) Uani 1 1 d U . .
H70 H 0.6293 0.1513 0.8185 0.114 Uiso 1 1 calc R . .
C71 C 0.5458(7) 0.2463(7) 0.8093(4) 0.0793(19) Uani 1 1 d U . .
C72 C 0.5374(8) 0.3310(8) 0.8354(5) 0.086(2) Uani 1 1 d U . .
H72 H 0.4801 0.3528 0.8158 0.104 Uiso 1 1 calc R . .
C73 C 0.6094(9) 0.3859(9) 0.8893(5) 0.108(3) Uani 1 1 d U . .
H73 H 0.6046 0.4481 0.9056 0.130 Uiso 1 1 calc R . .
N6 N 0.4701(7) 0.1241(7) 0.5390(3) 0.138(3) Uani 1 1 d GU . .
C74 C 0.5014(5) 0.2195(6) 0.5220(4) 0.130(3) Uani 1 1 d GU . .
H74 H 0.5640 0.2770 0.5476 0.156 Uiso 1 1 calc R . .
C75 C 0.4410(7) 0.2306(5) 0.4677(4) 0.151(4) Uani 1 1 d GU . .
H75 H 0.4624 0.2958 0.4561 0.181 Uiso 1 1 calc R . .
C76 C 0.3494(7) 0.1464(7) 0.4304(3) 0.145(3) Uani 1 1 d GU . .
C77 C 0.3181(6) 0.0510(6) 0.4473(4) 0.140(4) Uani 1 1 d GU . .
H77 H 0.2555 -0.0065 0.4217 0.168 Uiso 1 1 calc R . .
C78 C 0.3785(8) 0.0399(6) 0.5016(4) 0.120(5) Uani 0.36 1 d PGU . .
H78 H 0.3572 -0.0253 0.5132 0.144 Uiso 0.36 1 calc PR . .
N7 N 0.1236(6) 0.1729(6) 0.2757(3) 0.149(3) Uani 1 1 d GU . .
C79 C 0.2393(7) 0.2221(6) 0.2896(4) 0.138(3) Uani 1 1 d GU . .
H79 H 0.2706 0.2628 0.2640 0.165 Uiso 1 1 calc R . .
C80 C 0.3093(5) 0.2116(7) 0.3410(4) 0.143(3) Uani 1 1 d GU . .
H80 H 0.3884 0.2451 0.3506 0.171 Uiso 1 1 calc R . .
C81 C 0.2635(7) 0.1520(7) 0.3785(3) 0.135(3) Uani 1 1 d GU . .
C82 C 0.1478(7) 0.1028(6) 0.3646(4) 0.168(4) Uani 1 1 d GU . .
H82 H 0.1165 0.0621 0.3902 0.201 Uiso 1 1 calc R . .
C83 C 0.0778(5) 0.1133(7) 0.3131(4) 0.172(4) Uani 1 1 d GU . .
H83 H -0.0012 0.0797 0.3036 0.207 Uiso 1 1 calc R . .
C84 C 0.8538(7) 0.7121(9) 0.8644(5) 0.088(3) Uani 1 1 d . . .
H84 H 0.8858 0.6916 0.8363 0.106 Uiso 1 1 calc R . .
C85 C 0.8341(8) 0.7983(9) 0.8637(4) 0.096(3) Uani 1 1 d . . .
H85 H 0.8532 0.8387 0.8353 0.116 Uiso 1 1 calc R . .
C86 C 0.7872(8) 0.8310(8) 0.9024(6) 0.098(3) Uani 1 1 d . . .
H86 H 0.7727 0.8924 0.9003 0.117 Uiso 1 1 calc R . .
C87 C 0.7618(8) 0.7757(12) 0.9436(5) 0.106(4) Uani 1 1 d . . .
H87 H 0.7305 0.7989 0.9712 0.128 Uiso 1 1 calc R . .
C88 C 0.7808(9) 0.6855(12) 0.9460(5) 0.113(4) Uani 1 1 d . . .
H88 H 0.7620 0.6461 0.9749 0.136 Uiso 1 1 calc R . .
C89 C 0.8285(8) 0.6521(8) 0.9051(6) 0.098(3) Uani 1 1 d . . .
H89 H 0.8426 0.5903 0.9059 0.118 Uiso 1 1 calc R . .
N1 N 1.2986(3) 0.4993(3) 0.86918(16) 0.0270(9) Uani 1 1 d . . .
N2 N 1.0907(4) 0.5066(5) 0.6552(2) 0.0570(17) Uani 1 1 d . . .
N3 N 1.0885(3) 0.5075(3) 0.87078(17) 0.0279(9) Uani 1 1 d . . .
N5 N 0.6918(8) 0.3526(9) 0.9219(4) 0.128(3) Uani 1 1 d U . .
O1 O 1.0075(3) 0.3517(3) 0.75068(14) 0.0285(8) Uani 1 1 d . . .
O2 O 1.2872(3) 0.6588(3) 0.78789(14) 0.0280(8) Uani 1 1 d . . .
Cl1 Cl 1.01492(10) 0.61463(11) 0.76488(6) 0.0370(3) Uani 1 1 d . . .
Cl2 Cl 1.26623(11) 0.40210(12) 0.73581(6) 0.0417(3) Uani 1 1 d . . .
Th1 Th 1.147259(14) 0.505212(15) 0.771105(7) 0.02406(7) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.362(6) . ?
C1 C2 1.406(8) . ?
C1 C6 1.420(7) . ?
C2 C3 1.408(7) . ?
C2 C16 1.490(8) . ?
C3 C4 1.380(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.485(9) . ?
C7 C8 1.381(10) . ?
C7 C12 1.411(10) . ?
C8 C9 1.422(11) . ?
C8 C13 1.492(11) . ?
C9 C10 1.411(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.321(16) . ?
C10 C14 1.578(12) . ?
C11 C12 1.362(12) . ?
C11 H11 0.9500 . ?
C12 C15 1.516(13) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.401(8) . ?
C16 C17 1.423(8) . ?
C17 C18 1.375(9) . ?
C17 C22 1.502(9) . ?
C18 C19 1.404(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(9) . ?
C19 C23 1.507(9) . ?
C20 C21 1.381(8) . ?
C20 H20 0.9500 . ?
C21 C24 1.498(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O2 1.354(6) . ?
C25 C30 1.409(7) . ?
C25 C26 1.410(8) . ?
C26 C27 1.399(7) . ?
C26 C40 1.496(8) . ?
C27 C28 1.370(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.366(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.408(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.487(8) . ?
C31 C36 1.370(9) . ?
C31 C32 1.409(9) . ?
C32 C33 1.369(10) . ?
C32 C37 1.502(10) . ?
C33 C34 1.329(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(13) . ?
C34 C38 1.560(13) . ?
C35 C36 1.432(11) . ?
C35 H35 0.9500 . ?
C36 C39 1.523(11) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C45 1.391(7) . ?
C40 C41 1.413(7) . ?
C41 C42 1.386(8) . ?
C41 C46 1.504(7) . ?
C42 C43 1.365(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.370(9) . ?
C43 C47 1.514(9) . ?
C44 C45 1.413(9) . ?
C44 H44 0.9500 . ?
C45 C48 1.542(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 N1 1.319(6) . ?
C49 C50 1.399(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.357(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.373(7) . ?
C51 C51 1.494(9) 2_867 ?
C52 C53 1.383(7) . ?
C52 H52 0.9500 . ?
C53 N1 1.312(7) . ?
C53 H53 0.9500 . ?
C54 N2 1.303(10) . ?
C54 C55 1.389(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.352(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.338(13) . ?
C56 C56 1.490(11) 2_766 ?
C57 C58 1.388(9) . ?
C57 H57 0.9500 . ?
C58 N2 1.306(10) . ?
C58 H58 0.9500 . ?
C59 N3 1.340(7) . ?
C59 C60 1.373(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.380(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.383(8) . ?
C61 C61 1.493(9) 2_767 ?
C62 C63 1.386(8) . ?
C62 H62 0.9500 . ?
C63 N3 1.325(7) . ?
C63 H63 0.9500 . ?
N4 C64 1.3900 . ?
N4 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 C71 1.516(11) . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 N5 1.343(15) . ?
C69 C70 1.374(14) . ?
C69 H69 0.9500 . ?
C70 C71 1.336(12) . ?
C70 H70 0.9500 . ?
C71 C72 1.340(12) . ?
C72 C73 1.352(13) . ?
C72 H72 0.9500 . ?
C73 N5 1.421(15) . ?
C73 H73 0.9500 . ?
N6 C74 1.3900 . ?
N6 C78 1.3900 . ?
C74 C75 1.3900 . ?
C74 H74 0.9500 . ?
C75 C76 1.3900 . ?
C75 H75 0.9500 . ?
C76 C77 1.3900 . ?
C76 C81 1.482(8) . ?
C77 C78 1.3900 . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
N7 C79 1.3900 . ?
N7 C83 1.3900 . ?
C79 C80 1.3900 . ?
C79 H79 0.9500 . ?
C80 C81 1.3900 . ?
C80 H80 0.9500 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C82 H82 0.9500 . ?
C83 H83 0.9500 . ?
C84 C85 1.324(14) . ?
C84 C89 1.374(14) . ?
C84 H84 0.9500 . ?
C85 C86 1.362(14) . ?
C85 H85 0.9500 . ?
C86 C87 1.344(15) . ?
C86 H86 0.9500 . ?
C87 C88 1.377(16) . ?
C87 H87 0.9500 . ?
C88 C89 1.415(16) . ?
C88 H88 0.9500 . ?
C89 H89 0.9500 . ?
N1 Th1 2.695(4) . ?
N2 Th1 2.667(5) . ?
N3 Th1 2.677(4) . ?
O1 Th1 2.221(3) . ?
O2 Th1 2.232(3) . ?
Cl1 Th1 2.6976(16) . ?
Cl2 Th1 2.7101(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C2 121.2(5) . . ?
O1 C1 C6 119.2(5) . . ?
C2 C1 C6 119.6(5) . . ?
C1 C2 C3 118.9(5) . . ?
C1 C2 C16 123.9(5) . . ?
C3 C2 C16 117.1(5) . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 121.9(6) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 119.0(6) . . ?
C5 C6 C7 116.8(5) . . ?
C1 C6 C7 124.2(5) . . ?
C8 C7 C12 120.3(7) . . ?
C8 C7 C6 120.1(6) . . ?
C12 C7 C6 119.2(7) . . ?
C7 C8 C9 118.7(8) . . ?
C7 C8 C13 120.9(7) . . ?
C9 C8 C13 120.4(8) . . ?
C10 C9 C8 118.7(9) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C11 C10 C9 120.3(9) . . ?
C11 C10 C14 128.1(14) . . ?
C9 C10 C14 111.4(13) . . ?
C10 C11 C12 123.0(11) . . ?
C10 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C7 118.8(10) . . ?
C11 C12 C15 119.6(9) . . ?
C7 C12 C15 121.6(8) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 118.7(5) . . ?
C21 C16 C2 120.4(5) . . ?
C17 C16 C2 120.5(5) . . ?
C18 C17 C16 118.9(6) . . ?
C18 C17 C22 118.0(6) . . ?
C16 C17 C22 122.9(6) . . ?
C17 C18 C19 122.5(6) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C20 C19 C18 117.4(6) . . ?
C20 C19 C23 121.8(6) . . ?
C18 C19 C23 120.8(6) . . ?
C21 C20 C19 122.1(6) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 120.2(5) . . ?
C20 C21 C24 119.8(5) . . ?
C16 C21 C24 119.9(5) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 C30 119.4(5) . . ?
O2 C25 C26 121.0(5) . . ?
C30 C25 C26 119.6(5) . . ?
C27 C26 C25 118.9(5) . . ?
C27 C26 C40 116.8(5) . . ?
C25 C26 C40 124.2(5) . . ?
C28 C27 C26 121.8(6) . . ?
C28 C27 H27 119.1 . . ?
C26 C27 H27 119.1 . . ?
C29 C28 C27 119.0(6) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C28 C29 C30 122.2(6) . . ?
C28 C29 H29 118.9 . . ?
C30 C29 H29 118.9 . . ?
C29 C30 C25 118.2(6) . . ?
C29 C30 C31 118.0(5) . . ?
C25 C30 C31 123.7(5) . . ?
C36 C31 C32 120.1(6) . . ?
C36 C31 C30 120.3(6) . . ?
C32 C31 C30 119.2(6) . . ?
C33 C32 C31 119.8(7) . . ?
C33 C32 C37 118.6(7) . . ?
C31 C32 C37 121.6(6) . . ?
C34 C33 C32 122.7(9) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 118.1(8) . . ?
C33 C34 C38 123.2(11) . . ?
C35 C34 C38 118.6(11) . . ?
C34 C35 C36 122.0(8) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 117.1(8) . . ?
C31 C36 C39 120.3(7) . . ?
C35 C36 C39 122.5(8) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 118.8(5) . . ?
C45 C40 C26 120.6(5) . . ?
C41 C40 C26 120.0(5) . . ?
C42 C41 C40 119.6(5) . . ?
C42 C41 C46 120.2(5) . . ?
C40 C41 C46 119.9(5) . . ?
C43 C42 C41 122.4(6) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 118.0(6) . . ?
C42 C43 C47 121.0(6) . . ?
C44 C43 C47 121.0(6) . . ?
C43 C44 C45 122.5(6) . . ?
C43 C44 H44 118.7 . . ?
C45 C44 H44 118.7 . . ?
C40 C45 C44 118.6(5) . . ?
C40 C45 C48 123.0(6) . . ?
C44 C45 C48 118.4(6) . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C43 C47 H47A 109.5 . . ?
C43 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C43 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 C49 C50 122.7(5) . . ?
N1 C49 H49 118.6 . . ?
C50 C49 H49 118.6 . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C50 C51 C52 116.0(4) . . ?
C50 C51 C51 122.0(5) . 2_867 ?
C52 C51 C51 122.0(6) . 2_867 ?
C51 C52 C53 120.5(5) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
N1 C53 C52 123.4(5) . . ?
N1 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
N2 C54 C55 124.0(8) . . ?
N2 C54 H54 118.0 . . ?
C55 C54 H54 118.0 . . ?
C56 C55 C54 120.7(9) . . ?
C56 C55 H55 119.6 . . ?
C54 C55 H55 119.6 . . ?
C57 C56 C55 115.5(6) . . ?
C57 C56 C56 123.2(11) . 2_766 ?
C55 C56 C56 121.3(11) . 2_766 ?
C56 C57 C58 120.4(9) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
N2 C58 C57 124.6(9) . . ?
N2 C58 H58 117.7 . . ?
C57 C58 H58 117.7 . . ?
N3 C59 C60 123.7(5) . . ?
N3 C59 H59 118.1 . . ?
C60 C59 H59 118.1 . . ?
C59 C60 C61 120.0(5) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C60 C61 C62 116.8(5) . . ?
C60 C61 C61 122.6(6) . 2_767 ?
C62 C61 C61 120.5(6) . 2_767 ?
C61 C62 C63 119.3(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
N3 C63 C62 124.2(6) . . ?
N3 C63 H63 117.9 . . ?
C62 C63 H63 117.9 . . ?
C64 N4 C68 120.0 . . ?
C65 C64 N4 120.0 . . ?
C65 C64 H64 120.0 . . ?
N4 C64 H64 120.0 . . ?
C66 C65 C64 120.0 . . ?
C66 C65 H65 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C66 C67 120.0 . . ?
C65 C66 C71 119.9(6) . . ?
C67 C66 C71 120.1(6) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 H67 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C68 N4 120.0 . . ?
C67 C68 H68 120.0 . . ?
N4 C68 H68 120.0 . . ?
N5 C69 C70 127.0(13) . . ?
N5 C69 H69 116.5 . . ?
C70 C69 H69 116.5 . . ?
C71 C70 C69 116.6(12) . . ?
C71 C70 H70 121.7 . . ?
C69 C70 H70 121.7 . . ?
C70 C71 C72 121.1(11) . . ?
C70 C71 C66 119.7(9) . . ?
C72 C71 C66 119.2(9) . . ?
C71 C72 C73 121.0(11) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C72 C73 N5 121.4(12) . . ?
C72 C73 H73 119.3 . . ?
N5 C73 H73 119.3 . . ?
C74 N6 C78 120.0 . . ?
C75 C74 N6 120.0 . . ?
C75 C74 H74 120.0 . . ?
N6 C74 H74 120.0 . . ?
C76 C75 C74 120.0 . . ?
C76 C75 H75 120.0 . . ?
C74 C75 H75 120.0 . . ?
C75 C76 C77 120.0 . . ?
C75 C76 C81 125.4(7) . . ?
C77 C76 C81 113.2(7) . . ?
C78 C77 C76 120.0 . . ?
C78 C77 H77 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C78 N6 120.0 . . ?
C77 C78 H78 120.0 . . ?
N6 C78 H78 120.0 . . ?
C79 N7 C83 120.0 . . ?
C80 C79 N7 120.0 . . ?
C80 C79 H79 120.0 . . ?
N7 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 C76 126.8(7) . . ?
C80 C81 C76 113.2(7) . . ?
C81 C82 C83 120.0 . . ?
C81 C82 H82 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 N7 120.0 . . ?
C82 C83 H83 120.0 . . ?
N7 C83 H83 120.0 . . ?
C85 C84 C89 120.7(10) . . ?
C85 C84 H84 119.6 . . ?
C89 C84 H84 119.6 . . ?
C84 C85 C86 122.2(11) . . ?
C84 C85 H85 118.9 . . ?
C86 C85 H85 118.9 . . ?
C87 C86 C85 119.4(11) . . ?
C87 C86 H86 120.3 . . ?
C85 C86 H86 120.3 . . ?
C86 C87 C88 120.5(12) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C87 C88 C89 119.4(11) . . ?
C87 C88 H88 120.3 . . ?
C89 C88 H88 120.3 . . ?
C84 C89 C88 117.7(11) . . ?
C84 C89 H89 121.1 . . ?
C88 C89 H89 121.1 . . ?
C53 N1 C49 116.9(4) . . ?
C53 N1 Th1 123.4(3) . . ?
C49 N1 Th1 119.7(3) . . ?
C54 N2 C58 114.6(6) . . ?
C54 N2 Th1 122.4(5) . . ?
C58 N2 Th1 123.0(6) . . ?
C63 N3 C59 115.9(4) . . ?
C63 N3 Th1 120.1(4) . . ?
C59 N3 Th1 123.9(3) . . ?
C69 N5 C73 112.7(10) . . ?
C1 O1 Th1 173.6(3) . . ?
C25 O2 Th1 174.6(3) . . ?
O1 Th1 O2 177.78(11) . . ?
O1 Th1 N2 88.20(15) . . ?
O2 Th1 N2 89.66(15) . . ?
O1 Th1 N3 78.34(12) . . ?
O2 Th1 N3 103.80(12) . . ?
N2 Th1 N3 147.20(16) . . ?
O1 Th1 N1 103.94(12) . . ?
O2 Th1 N1 77.65(12) . . ?
N2 Th1 N1 148.59(16) . . ?
N3 Th1 N1 64.21(13) . . ?
O1 Th1 Cl1 94.96(10) . . ?
O2 Th1 Cl1 85.22(10) . . ?
N2 Th1 Cl1 79.43(15) . . ?
N3 Th1 Cl1 72.22(10) . . ?
N1 Th1 Cl1 127.00(10) . . ?
O1 Th1 Cl2 86.44(10) . . ?
O2 Th1 Cl2 92.61(10) . . ?
N2 Th1 Cl2 79.91(15) . . ?
N3 Th1 Cl2 128.10(10) . . ?
N1 Th1 Cl2 72.22(10) . . ?
Cl1 Th1 Cl2 159.24(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 177.4(5) . . . . ?
C6 C1 C2 C3 -3.4(8) . . . . ?
O1 C1 C2 C16 -6.2(8) . . . . ?
C6 C1 C2 C16 173.0(5) . . . . ?
C1 C2 C3 C4 2.1(10) . . . . ?
C16 C2 C3 C4 -174.6(6) . . . . ?
C2 C3 C4 C5 0.0(11) . . . . ?
C3 C4 C5 C6 -0.7(12) . . . . ?
C4 C5 C6 C1 -0.7(11) . . . . ?
C4 C5 C6 C7 176.4(7) . . . . ?
O1 C1 C6 C5 -178.0(5) . . . . ?
C2 C1 C6 C5 2.8(9) . . . . ?
O1 C1 C6 C7 5.2(9) . . . . ?
C2 C1 C6 C7 -174.1(6) . . . . ?
C5 C6 C7 C8 90.8(7) . . . . ?
C1 C6 C7 C8 -92.3(7) . . . . ?
C5 C6 C7 C12 -82.7(8) . . . . ?
C1 C6 C7 C12 94.2(7) . . . . ?
C12 C7 C8 C9 -2.1(9) . . . . ?
C6 C7 C8 C9 -175.6(6) . . . . ?
C12 C7 C8 C13 178.6(6) . . . . ?
C6 C7 C8 C13 5.1(9) . . . . ?
C7 C8 C9 C10 0.1(10) . . . . ?
C13 C8 C9 C10 179.4(7) . . . . ?
C8 C9 C10 C11 2.6(13) . . . . ?
C8 C9 C10 C14 179.1(8) . . . . ?
C9 C10 C11 C12 -3.4(15) . . . . ?
C14 C10 C11 C12 -179.2(10) . . . . ?
C10 C11 C12 C7 1.4(13) . . . . ?
C10 C11 C12 C15 178.9(9) . . . . ?
C8 C7 C12 C11 1.5(10) . . . . ?
C6 C7 C12 C11 175.0(6) . . . . ?
C8 C7 C12 C15 -175.9(7) . . . . ?
C6 C7 C12 C15 -2.4(9) . . . . ?
C1 C2 C16 C21 -70.7(7) . . . . ?
C3 C2 C16 C21 105.7(7) . . . . ?
C1 C2 C16 C17 116.3(6) . . . . ?
C3 C2 C16 C17 -67.2(7) . . . . ?
C21 C16 C17 C18 3.4(8) . . . . ?
C2 C16 C17 C18 176.5(5) . . . . ?
C21 C16 C17 C22 -172.9(5) . . . . ?
C2 C16 C17 C22 0.2(8) . . . . ?
C16 C17 C18 C19 -0.6(9) . . . . ?
C22 C17 C18 C19 176.0(6) . . . . ?
C17 C18 C19 C20 -2.0(9) . . . . ?
C17 C18 C19 C23 178.8(6) . . . . ?
C18 C19 C20 C21 1.7(9) . . . . ?
C23 C19 C20 C21 -179.2(5) . . . . ?
C19 C20 C21 C16 1.2(9) . . . . ?
C19 C20 C21 C24 -175.4(5) . . . . ?
C17 C16 C21 C20 -3.8(8) . . . . ?
C2 C16 C21 C20 -176.9(5) . . . . ?
C17 C16 C21 C24 172.8(5) . . . . ?
C2 C16 C21 C24 -0.3(8) . . . . ?
O2 C25 C26 C27 177.1(5) . . . . ?
C30 C25 C26 C27 -2.7(8) . . . . ?
O2 C25 C26 C40 -6.5(8) . . . . ?
C30 C25 C26 C40 173.7(5) . . . . ?
C25 C26 C27 C28 -0.3(9) . . . . ?
C40 C26 C27 C28 -177.0(6) . . . . ?
C26 C27 C28 C29 2.9(11) . . . . ?
C27 C28 C29 C30 -2.5(11) . . . . ?
C28 C29 C30 C25 -0.4(10) . . . . ?
C28 C29 C30 C31 -179.8(6) . . . . ?
O2 C25 C30 C29 -176.7(5) . . . . ?
C26 C25 C30 C29 3.0(8) . . . . ?
O2 C25 C30 C31 2.6(8) . . . . ?
C26 C25 C30 C31 -177.6(5) . . . . ?
C29 C30 C31 C36 -89.4(7) . . . . ?
C25 C30 C31 C36 91.2(7) . . . . ?
C29 C30 C31 C32 83.6(7) . . . . ?
C25 C30 C31 C32 -95.8(7) . . . . ?
C36 C31 C32 C33 2.7(9) . . . . ?
C30 C31 C32 C33 -170.3(6) . . . . ?
C36 C31 C32 C37 -178.2(6) . . . . ?
C30 C31 C32 C37 8.7(8) . . . . ?
C31 C32 C33 C34 -4.2(11) . . . . ?
C37 C32 C33 C34 176.7(8) . . . . ?
C32 C33 C34 C35 2.6(14) . . . . ?
C32 C33 C34 C38 -179.2(9) . . . . ?
C33 C34 C35 C36 0.4(14) . . . . ?
C38 C34 C35 C36 -177.9(9) . . . . ?
C32 C31 C36 C35 0.1(9) . . . . ?
C30 C31 C36 C35 173.0(6) . . . . ?
C32 C31 C36 C39 -176.9(6) . . . . ?
C30 C31 C36 C39 -4.0(9) . . . . ?
C34 C35 C36 C31 -1.7(11) . . . . ?
C34 C35 C36 C39 175.3(8) . . . . ?
C27 C26 C40 C45 -66.6(7) . . . . ?
C25 C26 C40 C45 116.9(6) . . . . ?
C27 C26 C40 C41 104.5(6) . . . . ?
C25 C26 C40 C41 -72.0(7) . . . . ?
C45 C40 C41 C42 -2.2(8) . . . . ?
C26 C40 C41 C42 -173.5(5) . . . . ?
C45 C40 C41 C46 171.9(5) . . . . ?
C26 C40 C41 C46 0.6(8) . . . . ?
C40 C41 C42 C43 1.0(8) . . . . ?
C46 C41 C42 C43 -173.1(5) . . . . ?
C41 C42 C43 C44 -0.4(9) . . . . ?
C41 C42 C43 C47 178.1(6) . . . . ?
C42 C43 C44 C45 1.0(9) . . . . ?
C47 C43 C44 C45 -177.5(6) . . . . ?
C41 C40 C45 C44 2.8(8) . . . . ?
C26 C40 C45 C44 174.0(5) . . . . ?
C41 C40 C45 C48 -175.3(5) . . . . ?
C26 C40 C45 C48 -4.1(8) . . . . ?
C43 C44 C45 C40 -2.2(9) . . . . ?
C43 C44 C45 C48 175.9(5) . . . . ?
N1 C49 C50 C51 -0.8(11) . . . . ?
C49 C50 C51 C52 0.5(10) . . . . ?
C49 C50 C51 C51 -179.7(7) . . . 2_867 ?
C50 C51 C52 C53 0.3(10) . . . . ?
C51 C51 C52 C53 -179.5(7) 2_867 . . . ?
C51 C52 C53 N1 -0.9(11) . . . . ?
N2 C54 C55 C56 0.6(12) . . . . ?
C54 C55 C56 C57 -3.2(11) . . . . ?
C54 C55 C56 C56 177.6(8) . . . 2_766 ?
C55 C56 C57 C58 2.5(13) . . . . ?
C56 C56 C57 C58 -178.2(9) 2_766 . . . ?
C56 C57 C58 N2 0.8(15) . . . . ?
N3 C59 C60 C61 0.4(10) . . . . ?
C59 C60 C61 C62 -1.1(9) . . . . ?
C59 C60 C61 C61 -178.5(6) . . . 2_767 ?
C60 C61 C62 C63 1.0(10) . . . . ?
C61 C61 C62 C63 178.5(7) 2_767 . . . ?
C61 C62 C63 N3 -0.3(12) . . . . ?
C68 N4 C64 C65 0.0 . . . . ?
N4 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C64 C65 C66 C71 -180.0(6) . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C71 C66 C67 C68 180.0(6) . . . . ?
C66 C67 C68 N4 0.0 . . . . ?
C64 N4 C68 C67 0.0 . . . . ?
N5 C69 C70 C71 -1.6(17) . . . . ?
C69 C70 C71 C72 0.2(14) . . . . ?
C69 C70 C71 C66 179.2(8) . . . . ?
C65 C66 C71 C70 -149.7(7) . . . . ?
C67 C66 C71 C70 30.3(10) . . . . ?
C65 C66 C71 C72 29.4(9) . . . . ?
C67 C66 C71 C72 -150.6(7) . . . . ?
C70 C71 C72 C73 2.5(14) . . . . ?
C66 C71 C72 C73 -176.5(8) . . . . ?
C71 C72 C73 N5 -4.0(14) . . . . ?
C78 N6 C74 C75 0.0 . . . . ?
N6 C74 C75 C76 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C74 C75 C76 C81 165.6(9) . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C81 C76 C77 C78 -167.3(8) . . . . ?
C76 C77 C78 N6 0.0 . . . . ?
C74 N6 C78 C77 0.0 . . . . ?
C83 N7 C79 C80 0.0 . . . . ?
N7 C79 C80 C81 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C76 178.4(8) . . . . ?
C75 C76 C81 C82 -133.0(7) . . . . ?
C77 C76 C81 C82 33.4(9) . . . . ?
C75 C76 C81 C80 48.7(9) . . . . ?
C77 C76 C81 C80 -144.8(5) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C76 C81 C82 C83 -178.2(9) . . . . ?
C81 C82 C83 N7 0.0 . . . . ?
C79 N7 C83 C82 0.0 . . . . ?
C89 C84 C85 C86 -0.7(15) . . . . ?
C84 C85 C86 C87 1.3(15) . . . . ?
C85 C86 C87 C88 -1.3(15) . . . . ?
C86 C87 C88 C89 0.7(15) . . . . ?
C85 C84 C89 C88 0.1(13) . . . . ?
C87 C88 C89 C84 -0.1(14) . . . . ?
C52 C53 N1 C49 0.6(10) . . . . ?
C52 C53 N1 Th1 -179.0(5) . . . . ?
C50 C49 N1 C53 0.3(10) . . . . ?
C50 C49 N1 Th1 179.9(5) . . . . ?
C55 C54 N2 C58 2.6(11) . . . . ?
C55 C54 N2 Th1 -177.1(6) . . . . ?
C57 C58 N2 C54 -3.3(13) . . . . ?
C57 C58 N2 Th1 176.4(7) . . . . ?
C62 C63 N3 C59 -0.4(10) . . . . ?
C62 C63 N3 Th1 -178.5(6) . . . . ?
C60 C59 N3 C63 0.3(9) . . . . ?
C60 C59 N3 Th1 178.3(5) . . . . ?
C70 C69 N5 C73 0.2(17) . . . . ?
C72 C73 N5 C69 2.6(14) . . . . ?
C2 C1 O1 Th1 -138(3) . . . . ?
C6 C1 O1 Th1 43(3) . . . . ?
C30 C25 O2 Th1 40(3) . . . . ?
C26 C25 O2 Th1 -139(3) . . . . ?
C1 O1 Th1 O2 -107(4) . . . . ?
C1 O1 Th1 N2 -92(3) . . . . ?
C1 O1 Th1 N3 58(3) . . . . ?
C1 O1 Th1 N1 118(3) . . . . ?
C1 O1 Th1 Cl1 -12(3) . . . . ?
C1 O1 Th1 Cl2 -172(3) . . . . ?
C25 O2 Th1 O1 -77(5) . . . . ?
C25 O2 Th1 N2 -93(3) . . . . ?
C25 O2 Th1 N3 118(3) . . . . ?
C25 O2 Th1 N1 59(3) . . . . ?
C25 O2 Th1 Cl1 -172(3) . . . . ?
C25 O2 Th1 Cl2 -13(3) . . . . ?
C54 N2 Th1 O1 115.9(6) . . . . ?
C58 N2 Th1 O1 -63.7(6) . . . . ?
C54 N2 Th1 O2 -64.7(6) . . . . ?
C58 N2 Th1 O2 115.7(6) . . . . ?
C54 N2 Th1 N3 50.9(7) . . . . ?
C58 N2 Th1 N3 -128.8(6) . . . . ?
C54 N2 Th1 N1 -129.8(5) . . . . ?
C58 N2 Th1 N1 50.6(7) . . . . ?
C54 N2 Th1 Cl1 20.5(5) . . . . ?
C58 N2 Th1 Cl1 -159.1(6) . . . . ?
C54 N2 Th1 Cl2 -157.4(6) . . . . ?
C58 N2 Th1 Cl2 23.0(6) . . . . ?
C63 N3 Th1 O1 27.5(5) . . . . ?
C59 N3 Th1 O1 -150.4(5) . . . . ?
C63 N3 Th1 O2 -153.1(5) . . . . ?
C59 N3 Th1 O2 29.0(5) . . . . ?
C63 N3 Th1 N2 95.2(5) . . . . ?
C59 N3 Th1 N2 -82.7(5) . . . . ?
C63 N3 Th1 N1 -84.4(5) . . . . ?
C59 N3 Th1 N1 97.7(4) . . . . ?
C63 N3 Th1 Cl1 126.7(5) . . . . ?
C59 N3 Th1 Cl1 -51.3(4) . . . . ?
C63 N3 Th1 Cl2 -48.5(5) . . . . ?
C59 N3 Th1 Cl2 133.6(4) . . . . ?
C53 N1 Th1 O1 23.8(5) . . . . ?
C49 N1 Th1 O1 -155.8(4) . . . . ?
C53 N1 Th1 O2 -154.6(5) . . . . ?
C49 N1 Th1 O2 25.8(4) . . . . ?
C53 N1 Th1 N2 -86.3(6) . . . . ?
C49 N1 Th1 N2 94.1(5) . . . . ?
C53 N1 Th1 N3 93.3(5) . . . . ?
C49 N1 Th1 N3 -86.3(5) . . . . ?
C53 N1 Th1 Cl1 131.2(5) . . . . ?
C49 N1 Th1 Cl1 -48.4(5) . . . . ?
C53 N1 Th1 Cl2 -57.7(5) . . . . ?
C49 N1 Th1 Cl2 122.7(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.612
_refine_diff_density_min         -1.181
_refine_diff_density_rms         0.129
# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 291 49 ' '
2 0.499 0.038 0.393 11 2 ' '
3 0.500 0.962 0.607 11 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_database_code_depnum_ccdc_archive 'CCDC 1020471'
